Crystallography Open Database

Information card for entry 4085681

Preview

Coordinates	4085681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 B Na O8
Calculated formula	C7 H14 B Na O8
SMILES	[BH](OC=O)(OC=O)OC=O.[Na]1[O](C)CC[O]1C
Title of publication	Revisiting CO2Reduction with NaBH4under Aprotic Conditions: Synthesis and Characterization of Sodium Triformatoborohydride
Authors of publication	Knopf, Ioana; Cummins, Christopher C.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1601 - 1603
a	6.6216 ± 0.0002 Å
b	17.5254 ± 0.0006 Å
c	10.6602 ± 0.0004 Å
α	90°
β	95.494 ± 0.001°
γ	90°
Cell volume	1231.39 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0434
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171423 (current)	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with the value '.' from multiple entries.	4085681.cif
136033	2015-05-11	cif/ Updating files of 4085681 Original log message: Adding _journal_page_last.	4085681.cif
136032	2015-05-11	cif/ Adding structures of 4085681 via cif-deposit CGI script.	4085681.cif