Crystallography Open Database

Information card for entry 1518931

Preview

Coordinates	1518931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H4 Br8 Cl F15 N4
Calculated formula	C37.5 H4 Br8 Cl F15 N4
SMILES	Brc1c2[nH]c(c1Br)C(=c1[nH]c(c(Br)c1Br)=C(c1[nH]c(c(Br)c1Br)C(=c1nc2c(Br)c1Br)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl
Title of publication	Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.
Authors of publication	Capar, Jan; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	14
Pages of publication	3452 - 3457
a	21.7652 ± 0.0008 Å
b	20.7937 ± 0.0008 Å
c	17.9564 ± 0.0007 Å
α	90°
β	95.343 ± 0.002°
γ	90°
Cell volume	8091.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.07
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.6199 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1518931.cif
138291	2015-06-05	cif/ Updating files of 1518931 Original log message: Adding full bibliography for 1518931.cif.	1518931.cif
134530	2015-03-31	cif/ Adding structures of 1518931 via cif-deposit CGI script.	1518931.cif