Crystallography Open Database

Information card for entry 7242712

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Coordinates	7242712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H54 Ir2 N6 O4
Calculated formula	C72 H53 Ir2 N6 O4
Title of publication	DCM self-trapping by the host deformation in flexible host‒guest molecules
Authors of publication	Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	23
Pages of publication	4136 - 4142
a	10.5542 ± 0.0002 Å
b	17.6038 ± 0.0004 Å
c	16.6076 ± 0.0003 Å
α	90°
β	91.163 ± 0.002°
γ	90°
Cell volume	3084.96 ± 0.11 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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