Crystallography Open Database

Information card for entry 1565133

Preview

Coordinates	1565133.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	FeTEsP
Formula	C88 H76 Cl2 Fe2 N12 O13
Calculated formula	C88 H72 Fe2 N8 O17
SMILES	[Fe]123(O[Fe]456[n]7c8ccc7=Cc7n5c(c(c7C(=O)OCC)C(=O)OCC)C(=c5[n]4c(c(C(=O)OCC)c5C(=O)OCC)C=c4n6c(=C8c5ccccc5)cc4)c4ccccc4)n4c5c(C(=O)OCC)c(c4C=c4[n]1c(C(=c1n2c(=Cc2[n]3c(=C5c3ccccc3)c(C(=O)OCC)c2C(=O)OCC)cc1)c1ccccc1)cc4)C(=O)OCC
Title of publication	O<sub>2</sub> reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale.
Authors of publication	Amanullah, Sk; Saha, Paramita; Dey, Abhishek
Journal of publication	Faraday discussions
Year of publication	2022
Journal volume	234
Journal issue	0
Pages of publication	143 - 158
a	8.0718 ± 0.0009 Å
b	26.641 ± 0.003 Å
c	36.191 ± 0.004 Å
α	90°
β	95.657 ± 0.004°
γ	90°
Cell volume	7744.6 ± 1.5 Å³
Cell temperature	110.17 K
Ambient diffraction temperature	110.17 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	0.1025
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
275780 (current)	2022-06-06	cif/ Updating files of 1565133 Original log message: Adding full bibliography for 1565133.cif.	1565133.cif
270336	2021-11-06	cif/ Adding structures of 1565133 via cif-deposit CGI script.	1565133.cif