Crystallography Open Database

Information card for entry 7710181

Preview

Coordinates	7710181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 N13 O7.5
Calculated formula	C60 H66 N13 O7.5
Title of publication	A caged tris(2-pyridylmethyl)amine ligand equipped with a Ctriazole-H hydrogen bonding cavity.
Authors of publication	Qiu, Gege; Diao, Donglin; Chaussy, Leo; Chevallier-Michaud, Sabine; Simaan, A. Jalila; Nava, Paola; Martinez, Alexandre; Colomban, Cedric
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.7425 ± 0.0002 Å
b	15.3879 ± 0.0003 Å
c	20.5147 ± 0.0005 Å
α	106.615 ± 0.002°
β	95.925 ± 0.002°
γ	102.708 ± 0.002°
Cell volume	2829.13 ± 0.12 Å³
Cell temperature	203 ± 0.1 K
Ambient diffraction temperature	203 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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