Crystallography Open Database

Information card for entry 7052353

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Structure parameters

Formula	C39 H51 N3 O
Calculated formula	C39 H51 N3 O
SMILES	O(c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)CCCCCCCCCCCCCCCCCC
Title of publication	An evaluation of the relationship between two- and three-dimensional packing in self-organised monolayers and bulk crystals of amphiphilic 2,2′:6′,2″-terpyridines
Authors of publication	Edwin C. Constable; H.-J. Güntherodt; Catherine E. Housecroft; Leo Merz; Markus Neuburger; Silvia Schaffner; Yaqiu Tao
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	10
Pages of publication	1470
a	6.4541 ± 0.0001 Å
b	10.0694 ± 0.0002 Å
c	26.7131 ± 0.0006 Å
α	98.7916 ± 0.0011°
β	93.26 ± 0.0014°
γ	107.242 ± 0.0013°
Cell volume	1628.93 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0489
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections	0.0369
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.036
Goodness-of-fit parameter for all reflections included in the refinement	1.1594
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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