Crystallography Open Database

Information card for entry 7046227

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Coordinates	7046227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H36 Fe2 N32 O
Calculated formula	C52 H36 Fe2 N32 O
Title of publication	Unravelling the spin-state of solvated [Fe(bpp)<sub>2</sub>]<sup>2+</sup> spin-crossover complexes: structure-function relationship.
Authors of publication	Giménez-López, Maria Del Carmen; Clemente-León, Miguel; Giménez-Saiz, Carlos
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	31
Pages of publication	10453 - 10462
a	11.805 ± 0.0006 Å
b	19.864 ± 0.001 Å
c	11.843 ± 0.0007 Å
α	90°
β	90.262 ± 0.002°
γ	90°
Cell volume	2777.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1722
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.1883
Weighted residual factors for all reflections included in the refinement	0.2577
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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