Crystallography Open Database

Information card for entry 1551009

Preview

Coordinates	1551009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H218 B2 F8 N10 O3 Zn
Calculated formula	C134 H218 B2 F8 N10 O3 Zn
SMILES	[Zn]1234([n]5c(n(c6ccccc56)CCCCCCCCCCCCCCCC)c5[n]4c(c4[n]3c3ccccc3n4CCCCCCCCCCCCCCCC)cc(OCCCCCCCCCCCCCCCC)c5)[n]3c4c(n(c3c3[n]1c(cc(OCCCCCCCCCCCCCCCC)c3)c1[n]2c2c(n1CCCCCCCCCCCCCCCC)cccc2)CCCCCCCCCCCCCCCC)cccc4.[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	14.063 ± 0.004 Å
b	17.387 ± 0.004 Å
c	29.844 ± 0.008 Å
α	82.385 ± 0.006°
β	82.783 ± 0.007°
γ	68.932 ± 0.005°
Cell volume	6725 ± 3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.1755
Residual factor for significantly intense reflections	0.123
Weighted residual factors for significantly intense reflections	0.3126
Weighted residual factors for all reflections included in the refinement	0.3473
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1551009.cif