Crystallography Open Database

Information card for entry 7234352

Preview

Coordinates	7234352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.5 H31.5 B2 Fe N10
Calculated formula	C26 H28 B2 Fe N10
SMILES	[Fe]123([n]4ccc(c5ccc6c(cc[n]1c6c45)C)C)([n]1n([BH2][n]4[n]2ccc4)ccc1)[n]1n([BH2]n2[n]3ccc2)ccc1
Title of publication	Vacuum-evaporable spin-crossover complexes: physicochemical properties in the crystalline bulk and in thin films deposited from the gas phase
Authors of publication	H. Naggert; J. Rudnik; L. Kipgen; M. Bernien; F. Nickel; L. M. Arruda; W. Kuch; C. Nather; F. Tuczek
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7870 - 7877
a	11.5171 ± 0.0006 Å
b	12.3371 ± 0.0007 Å
c	12.7977 ± 0.0007 Å
α	79.224 ± 0.004°
β	69.756 ± 0.004°
γ	63.512 ± 0.004°
Cell volume	1525.82 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
219068 (current)	2019-10-03	cif/ Adding structures of 7234350, 7234351, 7234352 via cif-deposit CGI script.	7234352.cif