Crystallography Open Database

Information card for entry 1560347

Preview

Coordinates	1560347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.5 H4.5 Br0.5 N0.25 O0.25
Calculated formula	C14 H18 Br2 N O
SMILES	Brc1c(NC(=O)C)c(Br)cc(c1)CCCCCC
Title of publication	A shape-persistent arylene ethynylene macrocycle with a multiple acetamide modified cavity: synthesis and gelation.
Authors of publication	Ruan, Yang; Li, Qian-Hui; Shu, Lijin; Wan, Jun-Hua
Journal of publication	Soft matter
Year of publication	2021
Journal volume	17
Journal issue	11
Pages of publication	3242 - 3249
a	12.0433 ± 0.0019 Å
b	9.2013 ± 0.0015 Å
c	14.945 ± 0.002 Å
α	90°
β	101.24 ± 0.003°
γ	90°
Cell volume	1624.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1138
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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