Crystallography Open Database

Information card for entry 4001509

Preview

Coordinates	4001509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H36 B20
Calculated formula	C7 H36 B20
SMILES	C1[C@@H]2C[C@@H]([C@H]1C[C@@H]2[B]1234[H][BH]564[BH]472[BH]23([H]1)[BH]137[BH]754[BH]451[BH]123[BH]25([BH]746[H]2)[H]1)[B]1234[H][BH]564[BH]472[BH]23([H]1)[BH]137[BH]754[BH]451[BH]123[BH]25([BH]746[H]2)[H]1.C1[C@H]2C[C@H]([C@@H]1C[C@H]2[B]1234[H][BH]564[BH]472[BH]23([H]1)[BH]137[BH]754[BH]451[BH]123[BH]25([BH]746[H]2)[H]1)[B]1234[H][BH]564[BH]472[BH]23([H]1)[BH]137[BH]754[BH]451[BH]123[BH]25([BH]746[H]2)[H]1
Title of publication	Ruthenium-Catalyzed Ring-Opening Polymerization Syntheses of Poly(organodecaboranes): New Single-Source Boron-Carbide Precursors
Authors of publication	Wei, Xiaolan; Carroll, Patrick J.; Sneddon, Larry G.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	5
Pages of publication	1113
a	12.1819 ± 0.0002 Å
b	15.947 ± 0.0003 Å
c	11.0751 ± 0.0002 Å
α	90°
β	90.056 ± 0.001°
γ	90°
Cell volume	2151.5 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for all reflections	0.1464
Weighted residual factors for significantly intense reflections	0.1393
Goodness-of-fit parameter for all reflections	1.131
Goodness-of-fit parameter for significantly intense reflections	1.133
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001509.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4001509.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001509.cif
47583	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001509, 4001510, 4001511 via cif-deposit CGI script.	4001509.cif