Crystallography Open Database

Information card for entry 4036356

Preview

Coordinates	4036356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N8
Calculated formula	C26 H24 N8
SMILES	n1c2N(c3nc(N(c4nc5n(c6nc(n(c1c(cc2)ccc5cc4)C)ccc6)C)C)ccc3)C
Title of publication	Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages.
Authors of publication	Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9272 - 9278
a	17.774 ± 0.005 Å
b	11.314 ± 0.003 Å
c	11.548 ± 0.003 Å
α	90°
β	106.667 ± 0.004°
γ	90°
Cell volume	2224.7 ± 1 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.1103
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.2158
Weighted residual factors for all reflections included in the refinement	0.2293
Goodness-of-fit parameter for all reflections included in the refinement	1.385
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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