Crystallography Open Database

Information card for entry 7111565

Preview

Coordinates	7111565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 N2
Calculated formula	C46 H40 N2
SMILES	n1ccc(C#Cc2c(C#C[C@H](c3ccc(cc3)[C@@H](C(C)(C)C)C#Cc3ccccc3C#Cc3ccncc3)C(C)(C)C)cccc2)cc1
Title of publication	Synthesis of 4,5-diheteroarylphenanthrenes and their dinuclear ruthenium(ii) bis(2,2′:6′,2″-terpyridine) complexes possessing severe helical twists
Authors of publication	Wen, Bo; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	11
Pages of publication	1938 - 1940
a	12.4736 ± 0.0007 Å
b	5.9821 ± 0.0003 Å
c	24.7092 ± 0.0014 Å
α	90°
β	100.789 ± 0.001°
γ	90°
Cell volume	1811.17 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111565.cif
96667	2014-01-29	cif/ Adding structures of 7111565, 7111566, 7111567, 7111568 via cif-deposit CGI script.	7111565.cif