Crystallography Open Database

Information card for entry 4116493

Preview

Coordinates	4116493.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Me5CpRe)2[Co2(CO)5]B4H4
Formula	C25 H34 B4 Co2 O5 Re2
Calculated formula	C25 H34 B4 Co2 O5 Re2
SMILES	[Re]123456789%10([Re]%11%12%13%14%15%16%17%18%19([Co]%20%211([Co]2%11([BH]6%15[BH]5%14[BH]4%13[BH]3%12%20)(C%21=O)(C#[O])C#[O])(C#[O])C#[O])[c]1([c]%19([c]%18([c]%17([c]%161C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C
Title of publication	A Novel Coordinated Inorganic Benzene: Synthesis and Characterization of {η5-C5Me5Re}2{μ-η6:η6-B4H4Co2(CO)5}
Authors of publication	Sundargopal Ghosh; Maoyu Shang; Thomas P. Fehlner
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7451 - 7452
a	23.282 ± 0.002 Å
b	16.787 ± 0.002 Å
c	15.0481 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5881.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178935 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64.	4116493.cif
72609	2013-01-22	cif/ Adding structures of 4116493 via cif-deposit CGI script.	4116493.cif