Crystallography Open Database

Information card for entry 7212012

7212011 << 7212012 >> 7212013

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Structure parameters

Formula	C48 H64 N8
Calculated formula	C48 H64 N8
SMILES	C1CN2CCN1Cc1ccc(CN3CCN(CC3)Cc3ccc(CN4CCN(CC4)Cc4ccc(cc4)CN4CCN(CC4)Cc4ccc(C2)cc4)cc3)cc1
Title of publication	Channelled crystals formed by tubular stacking of a 4 + 4 phenylene-piperazine macrocycle
Authors of publication	Dawson, Conor; Horton, Peter N.; Hursthouse, Michael B.; James, Stuart L.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	1048
a	31.7084 ± 0.0016 Å
b	5.6724 ± 0.0002 Å
c	22.6344 ± 0.0011 Å
α	90°
β	134.288 ± 0.005°
γ	90°
Cell volume	2914.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.1998
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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