Crystallography Open Database

Information card for entry 4027052

Preview

Coordinates	4027052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63.5 H45.5 Cl8.5 N6 O2
Calculated formula	C63.5 H45.5 Cl8.5 N6 O2
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	12.1898 ± 0.0005 Å
b	27.885 ± 0.001 Å
c	17.4845 ± 0.0007 Å
α	90°
β	102.235 ± 0.004°
γ	90°
Cell volume	5808.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1398
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027052.cif
81120	2013-04-14	cif/ Adding structures of 4027052 via cif-deposit CGI script.	4027052.cif