Crystallography Open Database

Information card for entry 7003858

Preview

Coordinates	7003858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 B Cl2 N3
Calculated formula	C31 H32 B Cl2 N3
SMILES	C1(=[N](c2c(cc(cc2C)C)C)[B](N1c1c(cc(cc1C)C)C)(Cl)Cl)N(c1ccccc1)c1ccccc1
Title of publication	Synthesis and structure of two new (guanidinate)boron dichlorides and their attempted conversion to boron(i) derivatives
Authors of publication	Findlater, Michael; Hill, Nicholas J.; Cowley, Alan H.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	33
Pages of publication	4419 - 4423
a	16.925 ± 0.005 Å
b	12.612 ± 0.005 Å
c	16.354 ± 0.005 Å
α	90°
β	104.074 ± 0.005°
γ	90°
Cell volume	3386 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0975
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7003858.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003858.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003858.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003858.cif