Crystallography Open Database

Information card for entry 4035904

Preview

Coordinates	4035904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H37.75 Cl9 F20 N8 O9.38 Os2 Zn
Calculated formula	C69 H37.74 Cl9 F20 N8 O9.37 Os2 Zn
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	10.01 ± 0.003 Å
b	17.046 ± 0.003 Å
c	23.122 ± 0.004 Å
α	90.035 ± 0.004°
β	95.751 ± 0.004°
γ	104.451 ± 0.004°
Cell volume	3799.9 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
227304 (current)	2019-11-11	cif/ Adding structures of 4035904 via cif-deposit CGI script.	4035904.cif