Crystallography Open Database

Information card for entry 1576968

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Coordinates	1576968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H70 Cl2 F12 I2 N6 O2
Calculated formula	C63 H70 Cl2 F12 I2 N6 O2
Title of publication	Carbon-iodine atropisomerism on triazole and triazolium frameworks: a breathing axle with divergent adaptivity.
Authors of publication	Nambu, Ryoga; Kikuchi, Jun; Matsumoto, Arimasa; Yoshikai, Naohiko
Journal of publication	Chemical science
Year of publication	2026
Journal volume	17
Journal issue	12
Pages of publication	6109 - 6115
a	13.07355 ± 0.00016 Å
b	16.114 ± 0.0002 Å
c	16.95238 ± 0.00019 Å
α	63.4079 ± 0.0012°
β	75.5952 ± 0.001°
γ	76.6091 ± 0.0011°
Cell volume	3063.18 ± 0.07 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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