Crystallography Open Database

Information card for entry 7129881

Preview

Coordinates	7129881.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BiCz-1
Chemical name	BiCz-1
Formula	C61 H73 Cl3 N2
Calculated formula	C61 H73 Cl3 N2
SMILES	ClC(Cl)Cl.n1(c2ccc(cc2)C(C)(C)C)c2c(c3c1c(cc(c3)C(C)(C)C)c1cc(cc3c4cc(ccc4n(c4ccc(cc4)C(C)(C)C)c13)C(C)(C)C)C(C)(C)C)cc(cc2)C(C)(C)C
Title of publication	Axially chiral 1,1’-bicarbazolyls with near-ultraviolet circularly polarized luminescence
Authors of publication	Shikita, So; Harada, Takunori; Yasuda, Takuma
Journal of publication	Chemical Communications
Year of publication	2022
a	24.6858 ± 0.0007 Å
b	14.8258 ± 0.0006 Å
c	30.0949 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	11014.3 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.2845
Weighted residual factors for all reflections included in the refinement	0.2999
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273873 (current)	2022-03-22	cif/ Adding structures of 7129881 via cif-deposit CGI script.	7129881.cif