Crystallography Open Database

Information card for entry 1552825

Preview

Coordinates	1552825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H38 Cl4 N2 O4
Calculated formula	C62 H38 Cl4 N2 O4
SMILES	Clc1cc(Cl)c2Oc3ccc(cc3)C(=C(c3ccccc3)c3ccccc3)c3ccc(Oc4nc(Oc5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccc(Oc1n2)cc6)cc5)c(Cl)cc4Cl)cc3
Title of publication	Porous Organic Polymer from Aggregation-Induced Emission Macrocycle for White-Light Emission
Authors of publication	Wang, Zhen; Yan, Sen; Cui, Huang-Chen; Cheng, Guang; Ma, Hui; Zhang, Qing-Mei; Zhang, Qing-Pu; Liu, Jun-Min; Tan, Bien; Zhang, Chun
Journal of publication	Macromolecules
Year of publication	2018
Journal volume	51
Journal issue	19
Pages of publication	7863
a	35.279 ± 0.005 Å
b	12.2498 ± 0.0016 Å
c	12.5944 ± 0.0016 Å
α	90°
β	94.96 ± 0.002°
γ	90°
Cell volume	5422.4 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
227462 (current)	2019-11-12	cif/ Adding structures of 1552825 via cif-deposit CGI script.	1552825.cif