Crystallography Open Database

Information card for entry 4117022

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Coordinates	4117022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H45 N O
Calculated formula	C26 H45 N O
SMILES	O=C(NC1CCCCC1)C(C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	Indifference to Hydrogen Bonding in a Family of Secondary Amides
Authors of publication	D. Tyler McQuade; Sonya L. McKay; Douglas R. Powell; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	8528 - 8532
a	10.6237 ± 0.0002 Å
b	12.0664 ± 0.0002 Å
c	18.5999 ± 0.0002 Å
α	90.5938 ± 0.0008°
β	103.137 ± 0.0008°
γ	94.1739 ± 0.0004°
Cell volume	2314.87 ± 0.06 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.1319
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for all reflections	0.1647
Weighted residual factors for significantly intense reflections	0.154
Goodness-of-fit parameter for all reflections	1.299
Goodness-of-fit parameter for significantly intense reflections	1.406
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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