Crystallography Open Database

Information card for entry 2204237

2204236 << 2204237 >> 2204238

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2204237.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	26,28-Bis(benzyloxy)-25,27-dihydroxy-5,17-dinitrocalix[4]arene
Formula	C43 H38 N2 O9
Calculated formula	C42 H34 N2 O8
SMILES	C1c2c(c(Cc3c(O)c(Cc4c(c(Cc5c(O)c1cc(N(=O)=O)c5)ccc4)OCc1ccccc1)cc(N(=O)=O)c3)ccc2)OCc1ccccc1
Title of publication	26,28-Bis(benzyloxy)-25,27-dihydroxy-5,17-dinitrocalix[4]arene methanol solvate
Authors of publication	Bolte, Michael; Sakhaii, Peyman
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	9
Pages of publication	o1639 - o1640
a	10.2 ± 0.0008 Å
b	15.254 ± 0.001 Å
c	22.986 ± 0.002 Å
α	90°
β	90.508 ± 0.006°
γ	90°
Cell volume	3576.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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