Crystallography Open Database

Information card for entry 4074644

Preview

Coordinates	4074644.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Me4C2Cp2CrCNtBu
Formula	C21 H29 Cr N
Calculated formula	C21 H29 Cr N
SMILES	[Cr]123456789([cH]%10[cH]1[cH]2[cH]3[c]4%10C(C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)(C)C)C#[N]C(C)(C)C
Title of publication	ansa-Chromocene Complexes. 2. Isocyanide Derivatives of Cr(II) and Cr(III), Their Syntheses, X-ray Crystal Structures, and Physical Properties
Authors of publication	Shapiro, Pamela J.; Zehnder, Ralph; Foo, David M.; Perrotin, Philippe; Budzelaar, Peter H. M.; Leitch, Sharon; Twamley, Brendan
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	3
Pages of publication	719
a	9.6236 ± 0.0008 Å
b	10.3948 ± 0.0009 Å
c	18.3517 ± 0.0016 Å
α	90°
β	93.68 ± 0.002°
γ	90°
Cell volume	1832 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
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	0.0935
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
178635 (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 4/07/46.	4074644.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074644.cif
48625	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074644 via cif-deposit CGI script.	4074644.cif