Crystallography Open Database

Information card for entry 1573006

Preview

Coordinates	1573006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 Cl4 N2
Calculated formula	C42 H30 Cl4 N2
SMILES	ClCCl.ClCCl.n12c3c(c4c5n(c6c(c5cc5c4cccc5)cccc6)Cc4c(C2)cccc4)c2ccccc2cc3c2c1cccc2
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	7.8096 ± 0.0002 Å
b	11.2175 ± 0.0003 Å
c	38.8558 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3403.93 ± 0.15 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0584
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1573006.cif