Crystallography Open Database

Information card for entry 4513701

Preview

Coordinates	4513701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 N3 O2
Calculated formula	C28 H34 N4 O2
SMILES	c1(cnc(cn1)C(=O)Nc1ccc(cc1)CCCCC)C(=O)Nc1ccc(cc1)CCCCC
Title of publication	Liquid Crystalline Phase Induced by Molecular Rotator and Dipole Fluctuation
Authors of publication	Zhang, Qian-Chong; Takeda, Takashi; Hoshino, Norihisa; Noro, Shin-ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5705
a	5.3499 Å
b	6.6535 Å
c	17.1551 Å
α	85.881°
β	82.6239°
γ	88.9109°
Cell volume	603.998 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1116
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2516
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170781 (current)	2015-12-06	cif/ Updating files of 4513700, 4513701 Original log message: Adding full bibliography for 4513700--4513701.cif.	4513701.cif
170429	2015-11-21	cif/ Adding structures of 4513700, 4513701 via cif-deposit CGI script.	4513701.cif