Crystallography Open Database

Information card for entry 1551008

Preview

Coordinates	1551008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H218 B2 F8 Fe N10 O3
Calculated formula	C134 H218 B2 F8 Fe N10 O3
SMILES	[Fe]1234([n]5c6ccccc6n(c5c5[n]1c(cc(OCCCCCCCCCCCCCCCC)c5)c1[n]2c2c(n1CCCCCCCCCCCCCCCC)cccc2)CCCCCCCCCCCCCCCC)[n]1c2ccccc2n(c1c1[n]3c(cc(OCCCCCCCCCCCCCCCC)c1)c1[n]4c2c(n1CCCCCCCCCCCCCCCC)cccc2)CCCCCCCCCCCCCCCC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
Title of publication	Ferroelectric metallomesogens composed of achiral spin crossover molecules
Authors of publication	Akiyoshi, Ryohei; Hirota, Yuma; Kosumi, Daisuke; Tsutsumi, Mayu; Nakamura, Masaaki; Lindoy, Leonard F.; Hayami, Shinya
Journal of publication	Chemical Science
Year of publication	2019
a	13.8289 ± 0.0014 Å
b	17.3327 ± 0.0017 Å
c	29.608 ± 0.004 Å
α	83.044 ± 0.012°
β	80.705 ± 0.009°
γ	69.477 ± 0.01°
Cell volume	6543.1 ± 1.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2548
Residual factor for significantly intense reflections	0.1571
Weighted residual factors for significantly intense reflections	0.3436
Weighted residual factors for all reflections included in the refinement	0.4289
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215033 (current)	2019-05-11	cif/ Adding structures of 1551008, 1551009 via cif-deposit CGI script.	1551008.cif