Crystallography Open Database

Information card for entry 1559649

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Coordinates	1559649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 Fe N13 O14
Calculated formula	C40 H41 Fe N13 O14
Title of publication	Interplay between spin crossover and proton migration along short strong hydrogen bonds.
Authors of publication	Jornet-Mollá, Verónica; Giménez-Saiz, Carlos; Cañadillas-Delgado, Laura; Yufit, Dmitry S.; Howard, Judith A. K.; Romero, Francisco M.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	3
Pages of publication	1038 - 1053
a	9.9402 ± 0.0013 Å
b	13.5461 ± 0.0019 Å
c	17.384 ± 0.002 Å
α	73.959 ± 0.006°
β	85.95 ± 0.005°
γ	68.735 ± 0.005°
Cell volume	2095.3 ± 0.5 Å³
Cell temperature	50 ± 1 K
Ambient diffraction temperature	50 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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