Crystallography Open Database

Information card for entry 1573009

Preview

Coordinates	1573009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H48 Cl2 N4
Calculated formula	C75 H48 Cl2 N4
SMILES	n12Cc3cc4c(cc3Cn3c5c(c6ccccc6cc5c5c3cccc5)c3c1c(c1c2cccc1)cc1c3cccc1)Cn1c2c(c3c1c(c1c5n(C4)c4c(c5cc5c1cccc5)cccc4)c1c(c3)cccc1)cccc2.ClCCl
Title of publication	Enhanced chiroptical activity for narrow deep-blue emission in axial chiral frameworks <i>via</i> three-dimensional interlocking.
Authors of publication	Mo, Xuechao; Chen, Guohao; Li, Yulan; Xiao, Biao; Chen, Xuefeng; Yin, Xiaojun; Yang, Chuluo
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	42
Pages of publication	17663 - 17670
a	14.082 ± 0.002 Å
b	16.518 ± 0.002 Å
c	26.742 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6220.4 ± 1.5 Å³
Cell temperature	294.3 K
Ambient diffraction temperature	294.3 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2236
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
295752 (current)	2024-11-04	cif/ Adding structures of 1573006, 1573007, 1573008, 1573009 via cif-deposit CGI script.	1573009.cif