Crystallography Open Database

Information card for entry 2202321

2202320 << 2202321 >> 2202322

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Structure parameters

Chemical name	3-isopropylidenetetracyclo[3.2.0.0^2,7^.0^4,5^]heptane- 1,5,6,7-tetracarboxylic acid tetrakis(cyclohexylamide)
Formula	C38 H56 N4 O4
Calculated formula	C38 H56 N4 O4
SMILES	O=C(NC1CCCCC1)C12C3\C(=C(C)/C)C4C1(C4(C23C(=O)NC1CCCCC1)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
Title of publication	A tetrakis(secondary amide) derivative of quadricyclane: 3-isopropylidenetetracyclo[3.2.0.0^2,7^.0^4,6^]heptane-1,5,6,7-tetracarboxylic acid tetrakis(cyclohexylamide)
Authors of publication	Winkler, Torsten; Herges, Rainer; Jones, Peter G.; Dix, Ina
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	8
Pages of publication	o1098 - o1100
a	10.1995 ± 0.0014 Å
b	11.6467 ± 0.0016 Å
c	15.206 ± 0.002 Å
α	87.126 ± 0.003°
β	77.132 ± 0.003°
γ	81.3 ± 0.003°
Cell volume	1740.4 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0613
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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