Crystallography Open Database

Information card for entry 4074302

Preview

Coordinates	4074302.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	01308
Formula	C20 H18 Cr
Calculated formula	C20 H18 Cr
SMILES	[Cr]12345678([c]9([cH]1[cH]2[c]13[c]49cccc1)C)[c]1([cH]5[cH]6[c]27[c]81cccc2)C
Title of publication	High-Spin and Spin-Crossover Behavior in Monomethylated Bis(indenyl)chromium(II) Complexes
Authors of publication	Meredith, M. Brett; Crisp, Jeffrey A.; Brady, Erik D.; Hanusa, Timothy P.; Yee, Gordon T.; Brooks, Neil R.; Kucera, Benjamin E.; Young, Victor G.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	21
Pages of publication	4945
a	12.3215 ± 0.0012 Å
b	9.7409 ± 0.0009 Å
c	12.5025 ± 0.0012 Å
α	90°
β	97.049 ± 0.002°
γ	90°
Cell volume	1489.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0471
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178632 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/43.	4074302.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074302.cif
48297	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074302 via cif-deposit CGI script.	4074302.cif