Crystallography Open Database

Information card for entry 7219896

7219895 << 7219896 >> 7219897

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Coordinates	7219896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Br N3 O6
Calculated formula	C20 H26 Br N3 O6
SMILES	[Br-].O=C1\C(=C(/NCC[NH2+]CCN/C(C)=C2\C(=O)C=C(OC2=O)C)C)C(=O)OC(=C1)C
Title of publication	Conformational adaptations of acyclic receptor templated by weakly coordinating anions
Authors of publication	Đilović, I.; Užarević, K.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	3153
a	7.937 ± 0.0005 Å
b	12.8236 ± 0.001 Å
c	13.4836 ± 0.001 Å
α	79.804 ± 0.006°
β	76.806 ± 0.006°
γ	78.841 ± 0.006°
Cell volume	1298.15 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1452
Residual factor for significantly intense reflections	0.1041
Weighted residual factors for significantly intense reflections	0.3058
Weighted residual factors for all reflections included in the refinement	0.3386
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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