Crystallography Open Database

Information card for entry 4109672

Preview

Coordinates	4109672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cr
Calculated formula	C18 H16 Cr
SMILES	[Cr]123456789%10(C%11[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6%11)[c]1([cH]%10[cH]9[cH]8[cH]71)c1ccccc1
Title of publication	Ansa [1]Trochrocenophanes and Their Related Unstrained 1,1'-Disubstituted Counterparts: Synthesis and Electronic Structure
Authors of publication	Holger Braunschweig; Thomas Kupfer; Matthias Lutz; Krzysztof Radacki
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8893 - 8906
a	10.7402 ± 0.0008 Å
b	7.7821 ± 0.0006 Å
c	15.8286 ± 0.0011 Å
α	90°
β	97.715 ± 0.004°
γ	90°
Cell volume	1311 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109672.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109672.cif
58449	2012-05-28	cif/ Adding structures of 4109672 via cif-deposit CGI script.	4109672.cif