Crystallography Open Database

Information card for entry 1551169

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Structure parameters

Formula	C43 H32 N4
Calculated formula	C43 H32 N4
SMILES	n1(c2c3ccc(c2c2ccccc12)CCc1ccc(CC3)cc1)c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1
Title of publication	Turn on of Sky-Blue Thermally Activated Delayed Fluorescence and Circularly Polarized Luminescence (CPL) via Increased Torsion by a Bulky Carbazolophane Donor
Authors of publication	Sharma, Nidhi; Spuling, Eduard; Mattern, Cornelia; Li, Wenbo; Fuhr, Olaf; Tsuchiya, Youichi; Adachi, Chihaya; Braese, Stefan; Samuel, Ifor; Zysman-Colman, Eli
Journal of publication	Chemical Science
Year of publication	2019
a	15.6193 ± 0.0006 Å
b	13.7087 ± 0.0004 Å
c	14.6312 ± 0.0005 Å
α	90°
β	94.394 ± 0.003°
γ	90°
Cell volume	3123.63 ± 0.19 Å³
Cell temperature	180.15 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551169.cif
215594	2019-05-30	cif/ Adding structures of 1551168, 1551169 via cif-deposit CGI script.	1551169.cif