Crystallography Open Database

Information card for entry 1574858

Preview

Coordinates	1574858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Br N
Calculated formula	C11 H8 Br N
SMILES	Brc1ccc(c2ccncc2)cc1
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	17.1318 ± 0.0006 Å
b	8.8789 ± 0.0003 Å
c	12.0049 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1826.08 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0145
Residual factor for significantly intense reflections	0.0134
Weighted residual factors for significantly intense reflections	0.0338
Weighted residual factors for all reflections included in the refinement	0.0341
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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