Crystallography Open Database

Information card for entry 4035906

Preview

Coordinates	4035906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H44 Cl6 F20 N8 O8 Os2
Calculated formula	C71 H44 Cl6 F20 N8 O8 Os2
SMILES	C12=C(c3ccc(C(=C4[C@H]5[C@@H](C(=N4)C(=c4ccc(=C(C(=N2)[C@H]2[C@@H]1O[Os]([n]1ccccc1)([n]1ccccc1)(O2)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)O[Os]([n]1ccccc1)([n]1ccccc1)(O5)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)[nH]3)c1c(c(c(c(c1F)F)F)F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.CCCCC
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	22.412 ± 0.004 Å
b	21.631 ± 0.004 Å
c	30.193 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	14637 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1639
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.2096
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
227306 (current)	2019-11-11	cif/ Adding structures of 4035906 via cif-deposit CGI script.	4035906.cif