Crystallography Open Database

Information card for entry 4022862

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Structure parameters

Formula	C42 H32 N12 O4
Calculated formula	C42 H32 N12 O4
SMILES	O1c2nc(nc(Oc3cc(Oc4nc(Oc5cc1ccc5)nc(n4)N(Cc1ncccc1)Cc1ncccc1)ccc3)n2)N(Cc1ncccc1)Cc1ncccc1
Title of publication	Efficient Functionalizations of Heteroatom-Bridged Calix[2]arene[2]triazines on the Larger Rim
Authors of publication	Hai-Bo Yang; De-Xian Wang; Qi-Qiang Wang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	3757 - 3763
a	22.9892 ± 0.0007 Å
b	14.185 ± 0.0007 Å
c	11.4255 ± 0.0011 Å
α	90°
β	90.157 ± 0.0019°
γ	90°
Cell volume	3725.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1596
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	0.75
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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