Crystallography Open Database

Information card for entry 4342513

Preview

Coordinates	4342513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H26 F10 N4 O3
Calculated formula	C43 H26 F10 N4 O3
SMILES	Fc1c(C2=c3[nH]c(=C(c4ccc(cc4)C(=O)OC)c4nc(=C(c5[nH]c(c6[nH]c2cc6)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)cc3)c(F)c(F)c(F)c1F.O1CCCC1
Title of publication	Photophysical Properties of β-Substituted Free-Base Corroles.
Authors of publication	Lemon, Christopher M.; Halbach, Robert L.; Huynh, Michael; Nocera, Daniel G.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2713 - 2725
a	14.769 ± 0.005 Å
b	8.526 ± 0.003 Å
c	29.042 ± 0.011 Å
α	90°
β	100.321 ± 0.005°
γ	90°
Cell volume	3598 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 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	0.0563
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179528 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/25.	4342513.cif
134768	2015-04-04	cif/ Updating files of 4342513, 4342514, 4342515 Original log message: Adding full bibliography for 4342513--4342515.cif.	4342513.cif
132434	2015-02-26	cif/ Adding structures of 4342513, 4342514, 4342515 via cif-deposit CGI script.	4342513.cif