Crystallography Open Database

Information card for entry 7205801

7205800 << 7205801 >> 7205802

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Structure parameters

Formula	C25 H34 N2 O9
Calculated formula	C25 H34 N2 O9
SMILES	c12ccccc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO2)C(=O)NN
Title of publication	A new hydrogen bonding motif involved in self-recognition in the solid state by functionalised macrocycles
Authors of publication	Brelot, Lydia; Cao, Xiao-yu; Harrowfield, Jack; Lehn, Jean-Marie; Rissanen, Kari; Russo, Luca
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	2346
a	9.1761 ± 0.0003 Å
b	11.7881 ± 0.0007 Å
c	11.8683 ± 0.0007 Å
α	103.977 ± 0.002°
β	97.401 ± 0.003°
γ	94.414 ± 0.003°
Cell volume	1227.58 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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