Crystallography Open Database

Information card for entry 4514482

Preview

Coordinates	4514482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H0.25 Br O5 Se
Calculated formula	C44 H33 Br O3 Se
SMILES	[se]1c(Br)cc2c1c1cc3C(/C(=C/C(=O)O)C(=O)c3cc1C2(c1ccc(C)cc1)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Ladder-Type Dye with Large Transition Dipole Moment for Solvatochromism and Microphase Visualization.
Authors of publication	Cao, Jian; Liu, Qi-Ming; Bai, Si-Jie; Wang, Hua-Chun; Ren, Xiancheng; Xu, Yun-Xiang
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	33
Pages of publication	29814 - 29820
a	14.6254 ± 0.0009 Å
b	16.0784 ± 0.0008 Å
c	16.8019 ± 0.0011 Å
α	90°
β	102.263 ± 0.007°
γ	90°
Cell volume	3860.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1374
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
219670 (current)	2019-10-28	cif/ Adding structures of 4514482 via cif-deposit CGI script.	4514482.cif