Crystallography Open Database

Information card for entry 7207247

7207246 << 7207247 >> 7207248

Preview

Coordinates	7207247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.77 H31.21 Br3 N3
Calculated formula	C44.768 H31.21 Br3 N3
Title of publication	New symmetrically substituted 1,3,5-triazines as host compounds for channel-type inclusion formation
Authors of publication	Berger, Ricarda; Hauser, Jürg; Labat, Gaël; Weber, Edwin; Hulliger, Jürg
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	3
Pages of publication	768
a	39.9115 ± 0.0007 Å
b	3.86753 ± 0.00007 Å
c	46.725 ± 0.0007 Å
α	90°
β	103.615 ± 0.0015°
γ	90°
Cell volume	7009.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2533
Weighted residual factors for all reflections included in the refinement	0.2623
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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