Crystallography Open Database

Information card for entry 4035908

Preview

Coordinates	4035908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.59 H13.97 Cl2.41 F20 N4 O4
Calculated formula	C45.588 H13.97 Cl2.412 F20 N4 O4
Title of publication	Bacterio- and Isobacteriodilactones by Stepwise or Direct Oxidations of meso-Tetrakis(pentafluorophenyl)porphyrin.
Authors of publication	Hewage, Nisansala; Daddario, Pedro; Lau, Kimberly S. F.; Guberman-Pfeffer, Matthew J; Gascón, José A; Zeller, Matthias; Lee, Christal O.; Khalil, Gamal E.; Gouterman, Martin; Brückner, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	239 - 256
a	28.859 ± 0.002 Å
b	49.537 ± 0.003 Å
c	12.0811 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	17271 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227308 (current)	2019-11-11	cif/ Adding structures of 4035908 via cif-deposit CGI script.	4035908.cif