Crystallography Open Database

Information card for entry 7063360

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Coordinates	7063360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H67 Cl9 N8 O12
Calculated formula	C89 H67 Cl9 N8 O12
Title of publication	Macrocycle-based charge transfer co-crystals with specific selective vapochromism to benzene
Authors of publication	Zeng, Fei; Tang, Lin-Li; Bao, Wen-Hu
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	32
Pages of publication	14480 - 14485
a	13.062 ± 0.006 Å
b	13.259 ± 0.006 Å
c	13.97 ± 0.006 Å
α	70.993 ± 0.006°
β	70.564 ± 0.006°
γ	72.967 ± 0.006°
Cell volume	2110.5 ± 1.6 Å³
Cell temperature	296.15 ± 0.1 K
Ambient diffraction temperature	296.15 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2047
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2927
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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