Crystallography Open Database

Information card for entry 7707918

Preview

Coordinates	7707918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 B2 Fe N10 O4
Calculated formula	C34 H44 B2 Fe N10 O4
SMILES	[Fe]123([n]4cccn4[BH2]n4ccc[n]14)([n]1cccn1[BH2]n1ccc[n]21)[n]1c(c2ccc(c[n]32)C(=O)OCCCCC)ccc(c1)C(=O)OCCCCC
Title of publication	Auxiliary alkyl chain modulated spin crossover behaviour of [Fe(H<sub>2</sub>Bpz<sub>2</sub>)<sub>2</sub>(C<sub><i>n</i></sub>-bipy)] complexes.
Authors of publication	Guo, Yunnan; Rotaru, Aurelian; Müller-Bunz, Helge; Morgan, Grace G.; Zhang, Shishen; Xue, Shufang; Garcia, Yann
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	37
Pages of publication	12835 - 12842
a	30.2819 ± 0.0003 Å
b	14.2215 ± 0.0002 Å
c	16.6969 ± 0.0002 Å
α	90°
β	97.292 ± 0.001°
γ	90°
Cell volume	7132.43 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0679
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269696 (current)	2021-10-06	cif/ Updating files of 7707918, 7707919, 7707920, 7707921 Original log message: Adding full bibliography for 7707918--7707921.cif.	7707918.cif
267776	2021-07-28	cif/ Adding structures of 7707918, 7707919, 7707920, 7707921 via cif-deposit CGI script.	7707918.cif