Crystallography Open Database

Information card for entry 7046072

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Structure parameters

Formula	C22 H28 Br2 Cl Fe N4 O6
Calculated formula	C22 H28 Br2 Cl Fe N4 O6
Title of publication	Selecting the spin crossover profile with controlled crystallization of mononuclear Fe(iii) polymorphs.
Authors of publication	Vicente, Ana I.; Ferreira, Liliana P.; Carvalho, Maria de Deus; Rodrigues, Vítor H N; Dîrtu, Marinela M; Garcia, Yann; Calhorda, Maria José; Martinho, Paulo N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	20
Pages of publication	7013 - 7019
a	9.7817 ± 0.0009 Å
b	23.4602 ± 0.0019 Å
c	11.8961 ± 0.0008 Å
α	90°
β	103.885 ± 0.002°
γ	90°
Cell volume	2650.2 ± 0.4 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	7
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	0.0482
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7046072.cif
229697	2019-11-17	cif/ Updating files of 7046072, 7046073 Original log message: Adding full bibliography for 7046072--7046073.cif.	7046072.cif
207385	2018-04-18	cif/ Adding structures of 7046072, 7046073 via cif-deposit CGI script.	7046072.cif