Crystallography Open Database

Information card for entry 1529427

Preview

Coordinates	1529427.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-[4-[(2-methoxy-4-nitro-phenylcarbonyl)-amino]phenyl]-10,15,20-triphenyl porphyrin
Formula	C52.59 H37.19 Cl1.19 N6 O4
Calculated formula	C52.595 H37.18 Cl1.19 N6 O4
Title of publication	Comparison of rhenium‒porphyrin dyads for CO2photoreduction: photocatalytic studies and charge separation dynamics studied by time-resolved IR spectroscopy
Authors of publication	Windle, Christopher D.; George, Michael W.; Perutz, Robin N.; Summers, Peter A.; Sun, Xue Zhong; Whitwood, Adrian C.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	6847
a	23.5964 ± 0.0004 Å
b	37.347 ± 0.0006 Å
c	40.0789 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	35319.7 ± 1 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170979 (current)	2015-12-09	cif/ Updating files of 1529427, 1529428 Original log message: Adding full bibliography for 1529427--1529428.cif.	1529427.cif
153563	2015-08-21	cif/ Adding structures of 1529427, 1529428 via cif-deposit CGI script.	1529427.cif