Crystallography Open Database

Information card for entry 7062403

Preview

Coordinates	7062403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H54 N6
Calculated formula	C75 H54 N6
SMILES	n1c(nc(nc1c1ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
Title of publication	A π-stacked pure organic material with room temperature phosphorescence
Authors of publication	Zhou, Yunzhe; Deng, Zhonghua; Ji, Zhenyu; Zhang, Ziqing; Chen, Cheng; Wu, Mingyan
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	16
Pages of publication	7486 - 7490
a	18.768 Å
b	36.406 Å
c	9.542 Å
α	90°
β	95.27°
γ	90°
Cell volume	6492.18 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 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	0.1195
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.304
Weighted residual factors for all reflections included in the refinement	0.3321
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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