Crystallography Open Database

Information card for entry 1571236

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Coordinates	1571236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 B Co N4 O2
Calculated formula	C54 H54 B Co N4 O2
Title of publication	Predicting valence tautomerism in diverse cobalt-dioxolene complexes: elucidation of the role of ligands and solvent.
Authors of publication	M Zahir, F Zahra; Hay, Moya A.; Janetzki, Jett T.; Gable, Robert W.; Goerigk, Lars; Boskovic, Colette
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5694 - 5710
a	20.402 ± 0.004 Å
b	9.692 ± 0.0019 Å
c	23.077 ± 0.005 Å
α	90°
β	95.63 ± 0.03°
γ	90°
Cell volume	4541.1 ± 1.6 Å³
Cell temperature	252 ± 0.2 K
Ambient diffraction temperature	252 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.221
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291582 (current)	2024-05-05	cif/ Updating files of 1571222, 1571223, 1571224, 1571225, 1571226, 1571227, 1571228, 1571229, 1571230, 1571231, 1571232, 1571233, 1571234, 1571235, 1571236, 1571237, 1571238 Original log message: Adding full bibliography for 1571222--1571238.cif.	1571236.cif
290462	2024-03-13	cif/ Adding structures of 1571222, 1571223, 1571224, 1571225, 1571226, 1571227, 1571228, 1571229, 1571230, 1571231, 1571232, 1571233, 1571234, 1571235, 1571236, 1571237, 1571238 via cif-deposit CGI script.	1571236.cif