Crystallography Open Database

Information card for entry 1571224

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Coordinates	1571224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 B Co N4 O2
Calculated formula	C50 H46 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	29.872 ± 0.006 Å
b	9.931 ± 0.002 Å
c	27.754 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8233 ± 3 Å³
Cell temperature	271.59 ± 0.02 K
Ambient diffraction temperature	270.15 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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