Crystallography Open Database

Information card for entry 7224159

Preview

Coordinates	7224159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H47 N7 O Zn
Calculated formula	C68 H47 N7 O Zn
SMILES	[Zn]123(n4c5=C(c6ccccc6)c6[n]1c(=C(c1ccccc1)c1n2c(cc1)C(=c1[n]3c(c(c1)c1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)C(=c4cc5)c1ccccc1)c1ccccc1)cc6)[O]=C(C)C
Title of publication	Improved light absorbance does not lead to better DSC performance: studies on a ruthenium porphyrin‒terpyridine conjugate
Authors of publication	Lanzilotto, Angelo; Büldt, Laura A.; Schmidt, Hauke C.; Prescimone, Alessandro; Wenger, Oliver S.; Constable, Edwin C.; Housecroft, Catherine E.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	19
Pages of publication	15370
a	13.1741 ± 0.0013 Å
b	20.85 ± 0.003 Å
c	19.578 ± 0.002 Å
α	90°
β	102.558 ± 0.006°
γ	90°
Cell volume	5249 ± 1.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
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	0.1059
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for all reflections	0.2583
Weighted residual factors for significantly intense reflections	0.2457
Weighted residual factors for all reflections included in the refinement	0.2583
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176244 (current)	2016-02-06	cif/ Adding structures of 7224159 via cif-deposit CGI script.	7224159.cif