Crystallography Open Database

Information card for entry 1502920

Preview

Coordinates	1502920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.5 H45.5 N6.5 O7.5 Zn
Calculated formula	C53.5 H45.5 N6.5 O7.5 Zn
SMILES	[Zn]123([n]4c5=C6c7n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(N(=O)=O)cc1)cc2)c1ccccc1OCCCCCCCOc1ccccc61)cc3)c1ccc(N(=O)=O)cc1)cc7)[OH]C.O=CN(C)C
Title of publication	Hybrid orbital deformation (HOD) effect and spectral red-shift property of nonplanar porphyrin.
Authors of publication	Zhou, Zaichun; Cao, Chenzhong; Liu, Qiuhua; Jiang, Rongqing
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1780 - 1783
a	13.341 ± 0.004 Å
b	14.609 ± 0.005 Å
c	16.419 ± 0.009 Å
α	105.126 ± 0.014°
β	112.399 ± 0.014°
γ	103.261 ± 0.01°
Cell volume	2655 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1939
Weighted residual factors for all reflections included in the refinement	0.2044
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	1502920.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502920.cif
36871	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502920 via cif-deposit CGI script.	1502920.cif