Crystallography Open Database

Information card for entry 1574859

Preview

Coordinates	1574859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13.47 Br Cl N3 O5.24
Calculated formula	C17 H13.4727 Br Cl N3 O5.23633
Title of publication	Surface inclusion and dynamics of cucurbit[7]uril-based supramolecular complexes.
Authors of publication	Santos Hurtado, Carina; Bastien, Guillaume; Lončarić, Doroteja; Dračínský, Martin; Císařová, Ivana; Masson, Eric; Kaleta, Jiří
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	31
Pages of publication	14081 - 14087
a	14.3576 ± 0.0005 Å
b	42.1432 ± 0.0015 Å
c	9.9596 ± 0.0004 Å
α	90°
β	114.105 ± 0.001°
γ	90°
Cell volume	5500.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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