Crystallography Open Database

Information card for entry 4300821

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Coordinates	4300821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 B2 Fe I2 N12
Calculated formula	C36 H38 B2 Fe I2 N12
Title of publication	Polymorphism in Fe[(p-IC6H4)B(3-Mepz)3]2 (pz = Pyrazolyl): Impact of Supramolecular Structure on an Iron(II) Electronic Spin-State Crossover
Authors of publication	Daniel L. Reger; James R. Gardinier; Mark D. Smith; Ahmed M. Shahin; Gary J. Long; Leila Rebbouh; Fernande Grandjean
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1852 - 1866
a	11.0501 ± 0.0005 Å
b	15.7119 ± 0.0007 Å
c	11.8054 ± 0.0005 Å
α	90°
β	102.927 ± 0.001°
γ	90°
Cell volume	1997.68 ± 0.15 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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