Crystallography Open Database

Information card for entry 7207248

7207247 << 7207248 >> 7207249

Preview

Coordinates	7207248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.8 H29.49 Br3 N3
Calculated formula	C43.802 H29.488 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	39.8459 ± 0.0011 Å
b	3.8434 ± 0.0001 Å
c	46.6728 ± 0.0018 Å
α	90°
β	104.398 ± 0.001°
γ	90°
Cell volume	6923.2 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0881
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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