Crystallography Open Database

Information card for entry 4123322

Preview

Coordinates	4123322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H60 Cr O3
Calculated formula	C67 H60 Cr O3
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[c]67[cH]1[cH]2[c]3([cH]4[cH]56)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc7cc1.CCCCC.CCCCC
Title of publication	η(6)-Cycloparaphenylene Transition Metal Complexes: Synthesis, Structure, Photophysical Properties, and Application to the Selective Monofunctionalization of Cycloparaphenylenes.
Authors of publication	Kubota, Natsumi; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	3
Pages of publication	1356 - 1361
a	13.372 ± 0.003 Å
b	29.829 ± 0.008 Å
c	26.681 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	10642 ± 5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.1622
Residual factor for significantly intense reflections	0.1343
Weighted residual factors for significantly intense reflections	0.3042
Weighted residual factors for all reflections included in the refinement	0.3221
Goodness-of-fit parameter for all reflections included in the refinement	1.271
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123322.cif
130305	2015-02-03	cif/ Adding structures of 4123322, 4123323 via cif-deposit CGI script.	4123322.cif