Crystallography Open Database

Information card for entry 7202617

7202616 << 7202617 >> 7202618

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Structure parameters

Formula	C53 H85 N O6
Calculated formula	C53 H85 N O6
SMILES	O(c1cc(cc(OCc2cc(OCCCCCCCC)cc(OCCCCCCCC)c2)c1)CN)Cc1cc(OCCCCCCCC)cc(OCCCCCCCC)c1
Title of publication	Self-assembled monolayers as two-dimensional crystals: relationship to three-dimensional crystals
Authors of publication	Edwin C. Constable; Marc Häusler; B. A. Hermann; Catherine E. Housecroft; Markus Neuburger; Silvia Schaffner; Lukas J. Scherer
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	176
a	10.3597 ± 0.0004 Å
b	15.645 ± 0.0005 Å
c	16.562 ± 0.0007 Å
α	99.984 ± 0.002°
β	103.52 ± 0.0019°
γ	101.54 ± 0.002°
Cell volume	2487.96 ± 0.17 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1549
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for all reflections	0.1172
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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