Crystallography Open Database

Information card for entry 1568061

Preview

Coordinates	1568061.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sorazolon E2
Chemical name	1,1',2,2'-Tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol
Formula	C29 H28 N2 O3
Calculated formula	C29 H28 N2 O3
SMILES	c1(c(c(c(c2[nH]c3ccccc3c12)C)C)O)c1c(c(c(c2[nH]c3ccccc3c12)C)C)O.OC
Title of publication	μ-Oxo-bis[(octacosafluoro-<i>meso</i>-tetraphenylporphyrinato)iron(iii)] - synthesis, crystal structure, and catalytic activity in oxidation reactions.
Authors of publication	Schuh, Tristan; Kataeva, Olga; Knölker, Hans-Joachim
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	2
Pages of publication	257 - 265
a	8.7151 ± 0.0003 Å
b	9.8582 ± 0.0003 Å
c	14.979 ± 0.0004 Å
α	109.017 ± 0.001°
β	94.596 ± 0.001°
γ	107.711 ± 0.001°
Cell volume	1135.83 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
283160 (current)	2023-05-05	cif/ Updating files of 1568061, 1568062 Original log message: Adding full bibliography for 1568061--1568062.cif.	1568061.cif
279787	2022-12-08	cif/ Adding structures of 1568061, 1568062 via cif-deposit CGI script.	1568061.cif