Crystallography Open Database

Information card for entry 1572919

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Coordinates	1572919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H39 N4 O P S
Calculated formula	C62 H39 N4 O P S
Title of publication	Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with tunable structures and properties.
Authors of publication	Li, Can; Zhou, Wei; Liu, Zhaoxin; Gao, Rong; Mi, Qixi; Ning, Zhijun; Ren, Yi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18608 - 18616
a	13.6771 ± 0.0008 Å
b	14.4294 ± 0.0009 Å
c	14.6848 ± 0.0009 Å
α	60.57°
β	84.003 ± 0.002°
γ	77.723 ± 0.002°
Cell volume	2466.4 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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