Crystallography Open Database

Information card for entry 7061127

Preview

Coordinates	7061127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H30 I2 N2
Calculated formula	C14 H30 I2 N2
Title of publication	Thermodynamics of pillararene·guest complexation: blinded dataset for the SAMPL9 challenge
Authors of publication	Deng, Chun-Lin; Cheng, Ming; Zavalij, Peter Y.; Isaacs, Lyle
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	3
Pages of publication	995 - 1002
a	6.5208 ± 0.0002 Å
b	14.5116 ± 0.0005 Å
c	10.1283 ± 0.0003 Å
α	90°
β	104.218 ± 0.0005°
γ	90°
Cell volume	929.05 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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