Crystallography Open Database

Information card for entry 4132330

Preview

Coordinates	4132330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H68 Fe2 N12 O6
Calculated formula	C108 H68 Fe2 N12 O6
SMILES	c12=C(c3[n]4c(=C5c6n7c(C(=c8[n]9c(C(=c(cc1)n2[Fe]479(C#[O])[NH2]CCNc1c(C2=c4[n]7c(C(=c9ccc%10=C(c%11ccc%12=C(c%13n(c2cc%13)[Fe]7([n]%11%12)(n9%10)([NH2]CCNc2c5cccc2)C#[O])c2ccccc2)c2ccccc2)c2ccccc2)cc4)cccc1)c1ccccc1)cc8)c1ccccc1)cc6)cc3)c1ccccc1.C1CCCO1.C1CCCO1.CO.C1CCCO1.CO
Title of publication	Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e<sup>-</sup>/4H<sup>+</sup> O<sub>2</sub> Reduction: Activation of O-O Bond by 2nd Sphere Hydrogen Bonding.
Authors of publication	Bhunia, Sarmistha; Rana, Atanu; Roy, Pronay; Martin, Daniel J.; Pegis, Michael L.; Roy, Bijan; Dey, Abhishek
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9444 - 9457
a	18.382 ± 0.017 Å
b	11.34 ± 0.01 Å
c	23.79 ± 0.02 Å
α	90°
β	111.405 ± 0.012°
γ	90°
Cell volume	4617 ± 7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.382
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.2829
Goodness-of-fit parameter for all reflections included in the refinement	0.734
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
242314 (current)	2019-11-26	cif/ Adding structures of 4132330 via cif-deposit CGI script.	4132330.cif