Crystallography Open Database

Information card for entry 7217180

Preview

Coordinates	7217180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.5 H95.5 Cl1.5 N4 O7 S2
Calculated formula	C70.5 H95.5 Cl1.5 N4 O7 S2
Title of publication	Hydrogen bonding effects in anion binding calixarenes
Authors of publication	Qureshi, Naseem; Yufit, Dimitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8413
a	28.3148 ± 0.0006 Å
b	15.8506 ± 0.0003 Å
c	18.226 ± 0.0004 Å
α	90°
β	118.09 ± 0.01°
γ	90°
Cell volume	7216.4 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1129
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2708
Weighted residual factors for all reflections included in the refinement	0.2888
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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