Crystallography Open Database

Information card for entry 4034797

Preview

Coordinates	4034797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H80.99 B2 N6 O4 S2
Calculated formula	C96 H80.988 B2 N6 O4 S2
Title of publication	Charge Transfer Switching in Donor-Acceptor Systems Based on BN-Fused Naphthalimides.
Authors of publication	Li, Guangfeng; Chen, Yijing; Qiao, Yanjun; Lu, Yifan; Zhou, Gang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	10
Pages of publication	5577 - 5587
a	4.8209 ± 0.0002 Å
b	19.1877 ± 0.0007 Å
c	23.923 ± 0.0008 Å
α	109.218 ± 0.002°
β	95.529 ± 0.002°
γ	96.646 ± 0.002°
Cell volume	2054.13 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0703
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.194
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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