Crystallography Open Database

Information card for entry 7712602

Preview

Coordinates	7712602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H45 B Mn N6 O3
Calculated formula	C45 H45 B Mn N6 O3
SMILES	[Mn]12345(ON(=O)=[O]1)[n]1c(cccc1)C[N]2(Cc1[n]3cccc1)CC[N]4(Cc1[n]5cccc1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Exploring the Nitric Oxide Dioxygenation (NOD) Reactions of Manganese-peroxo Complexes
Authors of publication	Das, Sandip; C S, Akshaya Keerthi; kulbir, Kulbir; Singh, Shivangi; Roy, Soumik; Singh, Raman; Ghosh, Somnath; Kumar, Pankaj
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.276 ± 0.0012 Å
b	14.8557 ± 0.0015 Å
c	25.6 ± 0.003 Å
α	89.775 ± 0.004°
β	84.127 ± 0.004°
γ	67.815 ± 0.004°
Cell volume	3947.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.2022
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7712602.cif
281853	2023-03-14	cif/ Adding structures of 7712602, 7712603 via cif-deposit CGI script.	7712602.cif