Crystallography Open Database

Information card for entry 4025194

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Coordinates	4025194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44 N12 O4
Calculated formula	C48 H44 N12 O4
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	17.896 ± 0.003 Å
b	17.896 ± 0.003 Å
c	16.855 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5398.1 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.251
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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