Crystallography Open Database

Information card for entry 7016824

Preview

Coordinates	7016824.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RuCp*(C5H5B-CN)
Formula	C16 H20 B N Ru
Calculated formula	C16 H20 B N Ru
SMILES	[Ru]123456789([B]%10(=[CH]1[CH]2=[CH]3[CH]4=[CH]5%10)C#N)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
Title of publication	1-Borabenzonitrile (B-cyanoboratabenzene).
Authors of publication	Cade, Ian A.; Hill, Anthony F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	40
Pages of publication	10563 - 10567
a	7.3762 ± 0.0002 Å
b	11.7494 ± 0.0003 Å
c	17.3553 ± 0.0004 Å
α	90°
β	92.2428 ± 0.0018°
γ	90°
Cell volume	1502.96 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0573
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for all reflections	0.1328
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	0.9137
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7016824.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016824.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016824.cif
28085	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7016824, 7016825 via cif-deposit CGI script.	7016824.cif