Crystallography Open Database

Information card for entry 7243914

Preview

Coordinates	7243914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N O2
Calculated formula	C31 H29 N O2
SMILES	O=C(OC(C)(C)C)Nc1cc(ccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Molecular motions of a tetraphenylethylene-derived AIEgen directly monitored through in situ variable temperature single crystal X-ray diffraction
Authors of publication	Zhou, Lian; Meng, Wei; Sun, Lin; Du, Lin; Xuan, Xiaopeng; Zhang, Jun
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	2
Pages of publication	231 - 234
a	17.064 ± 0.002 Å
b	9.9101 ± 0.0012 Å
c	30.823 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5212.4 ± 1.1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.171
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
272622 (current)	2022-02-04	cif/ Updating files of 7243909, 7243910, 7243911, 7243912, 7243913, 7243914, 7243915, 7243916, 7243917, 7243918 Original log message: Adding full bibliography for 7243909--7243918.cif.	7243914.cif
270636	2021-11-14	cif/ Adding structures of 7243909, 7243910, 7243911, 7243912, 7243913, 7243914, 7243915, 7243916, 7243917, 7243918 via cif-deposit CGI script.	7243914.cif