Crystallography Open Database

Information card for entry 7051010

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Structure parameters

Formula	C140 H107 Cl2 N5 O6
Calculated formula	C135 H99 N3 O6
SMILES	C1c2ccc(cc2)Oc2ccc(cc2)C2(c3ccccc3c3ccccc23)c2ccc(cc2)Oc2ccc(cc2)Cc2cc3Cc4ccc(cc4)Oc4ccc(cc4)C4(c5ccccc5c5ccccc45)c4ccc(cc4)Oc4ccc(cc4)Cc4cc1cc(c4)Cc1ccc(cc1)Oc1ccc(cc1)C1(c4ccccc4c4ccccc14)c1ccc(cc1)Oc1ccc(cc1)Cc(c2)c3.N#CC.N#CC.N#CC
Title of publication	Non-covalent dimerisation of a bicyclic aromatic oligomer via loop???loop interlocking in the solid state
Authors of publication	Colquhoun, Howard M.; Arico, Fabio; Williams, David J.
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	12
Pages of publication	1703
a	14.5841 ± 0.0012 Å
b	18.0586 ± 0.0012 Å
c	22.677 ± 0.002 Å
α	69.951 ± 0.006°
β	77.476 ± 0.006°
γ	89.341 ± 0.007°
Cell volume	5464.1 ± 0.8 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for all reflections	0.1648
Weighted residual factors for significantly intense reflections	0.1522
Goodness-of-fit parameter for all reflections	1.068
Goodness-of-fit parameter for significantly intense reflections	1.149
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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