Crystallography Open Database

Information card for entry 4028655

Preview

Coordinates	4028655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H38 Cl6 N6 O2 Zn
Calculated formula	C54 H38 Cl6 N6 O2 Zn
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	12.268 ± 0.001 Å
b	12.573 ± 0.0008 Å
c	18.1872 ± 0.0011 Å
α	88.879 ± 0.005°
β	77.687 ± 0.006°
γ	63.913 ± 0.007°
Cell volume	2452.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2593
Weighted residual factors for all reflections included in the refinement	0.2754
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4028655.cif
94854	2014-01-28	cif/ Adding structures of 4028655 via cif-deposit CGI script.	4028655.cif