Crystallography Open Database

Information card for entry 4122096

4122095 << 4122096 >> 4122097

Preview

Coordinates	4122096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.5 H18 F20 N6 O5.5 Zn
Calculated formula	C52.5 H14 F20 N6 O5.5 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	11.871 ± 0.002 Å
b	13.856 ± 0.003 Å
c	17.697 ± 0.004 Å
α	100.09 ± 0.03°
β	107.95 ± 0.03°
γ	97.64 ± 0.03°
Cell volume	2671.5 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0721
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
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.	4122096.cif
121268	2014-08-05	cif/ Updating files of 4122095, 4122096 Original log message: Adding full bibliography for 4122095--4122096.cif.	4122096.cif
118069	2014-06-26	cif/ Adding structures of 4122096 via cif-deposit CGI script.	4122096.cif