Crystallography Open Database

Information card for entry 4028656

Preview

Coordinates	4028656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H40 Cl3 N5 O4 Zn
Calculated formula	C53 H40 Cl3 N5 O4 Zn
SMILES	[Zn]123([n]4c5ccc4=C(c4ccccc4)c4n1c(cc4)C=c1[n]3c(cc1)C(=c1n2c(=C5c2c3c(ccc2O)cccc3)cc1)c1ccc(O)cc1)[NH2][C@H](C(=O)OC)Cc1ccccc1.ClC(Cl)Cl
Title of publication	Stereochemistry and Solid-State Structure of an Intrinsically Chiral Meso-Patterned Porphyrin: Case Study by NMR and Single-Crystal X-ray Diffraction Analysis
Authors of publication	Liguo Yang; Yang Zhou; Mengliang Zhu; Luyang Zhao; Liye Wei; Yongzhong Bian
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9949 - 9955
a	18.721 ± 0.003 Å
b	13.4029 ± 0.0011 Å
c	20.59 ± 0.003 Å
α	90°
β	115.365 ± 0.017°
γ	90°
Cell volume	4668.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1872
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028656.cif
94855	2014-01-28	cif/ Adding structures of 4028656 via cif-deposit CGI script.	4028656.cif