Crystallography Open Database

Information card for entry 4122095

4122094 << 4122095 >> 4122096

Preview

Coordinates	4122095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H11.5 F20 N6 O4 Zn
Calculated formula	C49.5 H11.5 F20 N6 O4 Zn
Title of publication	Porphodilactones as Synthetic Chlorophylls: Relative Orientation of β-Substituents on a Pyrrolic Ring Tunes NIR Absorption.
Authors of publication	Ke, Xian-Sheng; Chang, Yi; Chen, Jia-Zhen; Tian, Jiangwei; Mack, John; Cheng, Xin; Shen, Zhen; Zhang, Jun-Long
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	27
Pages of publication	9598 - 9607
a	14.8972 ± 0.0006 Å
b	16.7644 ± 0.0008 Å
c	37.8928 ± 0.0016 Å
α	90°
β	91.327 ± 0.004°
γ	90°
Cell volume	9460.9 ± 0.7 Å³
Cell temperature	179.98 ± 0.16 K
Ambient diffraction temperature	179.98 ± 0.16 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2278
Weighted residual factors for all reflections included in the refinement	0.2551
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	4122095.cif
121268	2014-08-05	cif/ Updating files of 4122095, 4122096 Original log message: Adding full bibliography for 4122095--4122096.cif.	4122095.cif
118068	2014-06-26	cif/ Adding structures of 4122095 via cif-deposit CGI script.	4122095.cif