Crystallography Open Database

Information card for entry 1567013

Preview

Coordinates	1567013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 Br2 Cl2 N4 O10
Calculated formula	C24 H40 Br2 Cl2 N4 O10
SMILES	c12c3c(Br)cc4c2c(c(cc1C(=O)N(C3=O)CC[N+](C)(C)C)Br)C(=O)N(C4=O)CC[N+](C)(C)C.O.O.O.[Cl-].O.O.O.[Cl-]
Title of publication	Red aqueous room-temperature phosphorescence modulated by anion–π and intermolecular electronic coupling interactions
Authors of publication	Liu, Fengbo; Yang, Hai; Sun, Dongdong; Gao, Fang; Zhang, Xiongzhi; Zhao, Zhiyong; Han, Xie; Liu, Simin
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	24
Pages of publication	7247 - 7255
a	6.6366 ± 0.0019 Å
b	6.8219 ± 0.0019 Å
c	19.554 ± 0.006 Å
α	82.484 ± 0.007°
β	87.519 ± 0.007°
γ	68.781 ± 0.006°
Cell volume	818.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
276591 (current)	2022-07-06	cif/ Updating files of 1567012, 1567013 Original log message: Adding full bibliography for 1567012--1567013.cif.	1567013.cif
275643	2022-05-26	cif/ Adding structures of 1567012, 1567013 via cif-deposit CGI script.	1567013.cif