Crystallography Open Database

Information card for entry 7055395

Preview

Coordinates	7055395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 Cl2 Fe N8 O12
Calculated formula	C42 H34 Cl2 Fe N8 O12
Title of publication	Preparation of dihydroquinazoline carbohydrazone Fe(ii) complexes for spin crossover
Authors of publication	Shen, Fu-Xing; Huang, Wei; Yamamoto, Takashi; Einaga, Yasuaki; Wu, Dayu
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	5
Pages of publication	4534
a	32.579 ± 0.01 Å
b	17.101 ± 0.004 Å
c	18.604 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10365 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.2022
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2304
Weighted residual factors for all reflections included in the refinement	0.3048
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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