Crystallography Open Database

Information card for entry 1519002

1519001 << 1519002 >> 1519003

Preview

Coordinates	1519002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85.5 H87 N5 Ni
Calculated formula	C85.5 H87 N5 Ni
SMILES	[Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c2C7=c8n1c(=C(c4cc5)c1ccc(C(C)(C)C)cc1)cc8[C@H](c1c(cc(cc1C)C)C)c1cc(cc(c71)[C@@H](c2c3)c1c(cc(cc1C)C)C)C(C)(C)C)c1ccc(cc1)C(C)(C)C)cc6)c1ccc(cc1)C(C)(C)C.N#CC.c1(ccccc1)C
Title of publication	Phenalenyl-fused porphyrins with different ground states
Authors of publication	Zeng, Wangdong; Lee, Sangsu; Son, Minjung; Ishida, Masatoshi; Furukawa, Ko; Hu, Pan; Sun, Zhe; Kim, Dongho; Wu, Jishan
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2427
a	15.0498 ± 0.0012 Å
b	15.6708 ± 0.0013 Å
c	17.4668 ± 0.0015 Å
α	111.901 ± 0.003°
β	107.076 ± 0.003°
γ	102.416 ± 0.003°
Cell volume	3400.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1519002.cif
134884	2015-04-05	cif/ Adding structures of 1519000, 1519001, 1519002 via cif-deposit CGI script.	1519002.cif