Crystallography Open Database

Information card for entry 4346588

Preview

Coordinates	4346588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H160 N16 O Zn
Calculated formula	C100 H160 N16 O Zn
SMILES	[O]1([Zn]234n5c6=Nc7[n]4c(=Nc4n3c(N=c3[n]2c(N=c5c2c6cc(N(CCCC)CCCC)c(N(CCCC)CCCC)c2)c2cc(N(CCCC)CCCC)c(N(CCCC)CCCC)cc32)c2cc(N(CCCC)CCCC)c(N(CCCC)CCCC)cc42)c2cc(N(CCCC)CCCC)c(N(CCCC)CCCC)cc72)CCCC1
Title of publication	Unprecedented Phthalocyanines Bearing Eight Di-butylamino Peripheral Substituents: Synthesis, Spectroscopy, and Structure.
Authors of publication	Chen, Yuxiang; Cao, Wei; Wang, Kang; Jiang, Jianzhuang
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	20
Pages of publication	9962 - 9967
a	16.7399 ± 0.0006 Å
b	28.7996 ± 0.0016 Å
c	40.3572 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	19456.3 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1337
Residual factor for significantly intense reflections	0.1137
Weighted residual factors for significantly intense reflections	0.3004
Weighted residual factors for all reflections included in the refinement	0.3215
Goodness-of-fit parameter for all reflections included in the refinement	1.256
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
231857 (current)	2019-11-23	cif/ Adding structures of 4346588 via cif-deposit CGI script.	4346588.cif