Crystallography Open Database

Information card for entry 4517541

Preview

Coordinates	4517541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H26 Br8 F12 N4 O2
Calculated formula	C50 H26 Br8 F12 N4 O2
Title of publication	Facile Supramolecular Engineering of Porphyrin cis Tautomers: The Case of β-Octabromo-<i>meso</i>-tetraarylporphyrins.
Authors of publication	Thomas, Kolle E.; Slebodnick, Carla; Ghosh, Abhik
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	15
Pages of publication	8893 - 8901
a	36.7959 ± 0.0004 Å
b	10.19901 ± 0.00008 Å
c	30.7172 ± 0.0003 Å
α	90°
β	112.85 ± 0.0011°
γ	90°
Cell volume	10623 ± 0.2 Å³
Cell temperature	99.99 ± 0.11 K
Ambient diffraction temperature	99.99 ± 0.11 K
Number of distinct elements	6
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	0.0528
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
251428 (current)	2020-05-04	cif/ Updating files of 4517540, 4517541 Original log message: Adding full bibliography for 4517540--4517541.cif.	4517541.cif
249969	2020-04-03	cif/ Adding structures of 4517541 via cif-deposit CGI script.	4517541.cif