Crystallography Open Database

Information card for entry 7111566

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Structure parameters

Formula	C46 H40 N2
Calculated formula	C46 H40 N2
SMILES	n1ccc(C#Cc2c(C#C[C@H](c3ccc(cc3)[C@@H](C#Cc3ccccc3C#Cc3ccncc3)C(C)(C)C)C(C)(C)C)cccc2)cc1.n1ccc(C#Cc2c(C#C[C@@H](c3ccc(cc3)[C@H](C#Cc3ccccc3C#Cc3ccncc3)C(C)(C)C)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	13.0021 ± 0.0011 Å
b	18.4591 ± 0.0017 Å
c	15.6235 ± 0.0014 Å
α	90°
β	103.267 ± 0.002°
γ	90°
Cell volume	3649.7 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111566.cif
180229	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.	7111566.cif
96667	2014-01-29	cif/ Adding structures of 7111565, 7111566, 7111567, 7111568 via cif-deposit CGI script.	7111566.cif