Crystallography Open Database

Information card for entry 4025193

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Coordinates	4025193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H43.5 N12
Calculated formula	C32 H43.711 N12
Title of publication	Synthesis and Highly Selective Bromination of Azacalix[4]pyrimidine Macrocycles
Authors of publication	Li-Xia Wang; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	741 - 747
a	14.393 ± 0.003 Å
b	9.2214 ± 0.0018 Å
c	23.961 ± 0.005 Å
α	90°
β	93.52 ± 0.03°
γ	90°
Cell volume	3174.2 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0997
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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