Crystallography Open Database

Information card for entry 7129784

Preview

Coordinates	7129784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H65 N5
Calculated formula	C63 H65 N5
SMILES	N1(c2c3cc(Cc4cc5c(N(c6ccc(cc6C5(C)C)Cc5cc6c(N(c7c(cc(Cc8cc(c1cc8)C3(C)C)cc7)C6(C)C)C)cc5)C)cc4)cc2)C.n1c(cccc1)C.n1c(cccc1)C
Title of publication	Adsorptive separation of picoline isomers by adaptive calix[3]acridan crystals
Authors of publication	Zhou, He-Ye; Chen, Chuan-Feng
Journal of publication	Chemical Communications
Year of publication	2022
a	9.2729 ± 0.0001 Å
b	13.6876 ± 0.0003 Å
c	20.4931 ± 0.0004 Å
α	73.661 ± 0.002°
β	82.215 ± 0.001°
γ	84.642 ± 0.002°
Cell volume	2468.83 ± 0.08 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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