Crystallography Open Database

Information card for entry 1554647

Preview

Coordinates	1554647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 N2 O4
Calculated formula	C44 H46 N2 O4
SMILES	c12cc(c3ccccc3)n(c2cc(c2ccccc2)n1c1ccc(cc1)C(=O)OCCCCCC)c1ccc(cc1)C(=O)OCCCCCC
Title of publication	A stabilized lamellar liquid crystalline phase with aggregation-induced emission features based on pyrrolopyrrole derivatives
Authors of publication	Dai, Shuangxiong; Cai, Zhengxu; Peng, Zhe; Wang, Zhi; Tong, Bin; Shi, Jianbing; Gan, Shenglong; He, Qiming; Chen, Wei; Dong, Yuping
Journal of publication	Materials Chemistry Frontiers
Year of publication	2019
Journal volume	3
Journal issue	6
Pages of publication	1105
a	6.3304 ± 0.0013 Å
b	7.2037 ± 0.0014 Å
c	20.473 ± 0.004 Å
α	89.41 ± 0.03°
β	89.13 ± 0.03°
γ	76.08 ± 0.03°
Cell volume	906.1 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 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	0.0715
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
238021 (current)	2019-11-24	cif/ Adding structures of 1554647 via cif-deposit CGI script.	1554647.cif