Crystallography Open Database

Information card for entry 4027051

Preview

Coordinates	4027051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H35 Cl2 N5 Ni0.05 O
Calculated formula	C52 H35 Cl2 N5 Ni0.05 O
Title of publication	1,3-Dipolar Cycloaddition of 2,6-Dichlorobenzonitrile Oxide to 2-Methyl-N-confused Porphyrin. Regio- and Stereoselective Synthesis and Structural Characterization of 2-Aza-21-carbabacteriochlorin and Resolution of 2-Aza-21-carbachlorin Enantiomers
Authors of publication	Xiaofang Li; Bin Liu; Xianyong Yu; Pinggui Yi; Rongqiong Yi; Piotr J. Chmielewski
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2431 - 2440
a	12.16 ± 0.0008 Å
b	13.2309 ± 0.0009 Å
c	13.6965 ± 0.001 Å
α	72.112 ± 0.007°
β	68.34 ± 0.007°
γ	75.152 ± 0.006°
Cell volume	1923.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1656
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.824
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027051.cif
81119	2013-04-14	cif/ Adding structures of 4027051 via cif-deposit CGI script.	4027051.cif