Crystallography Open Database

Information card for entry 4111107

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Structure parameters

Formula	C73 H108 Ca2 N4 O4
Calculated formula	C73 H108 Ca2 N4 O4
Title of publication	A Well-Defined Hydrocarbon-Soluble Calcium Hydroxide: Synthesis, Structure, and Reactivity
Authors of publication	Christian Ruspic; Sharanappa Nembenna; Anja Hofmeister; Jörg Magull; Sjoerd Harder; Herbert W. Roesky
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15000 - 15004
a	12.6659 ± 0.0009 Å
b	12.7083 ± 0.0009 Å
c	13.2977 ± 0.001 Å
α	98.423 ± 0.006°
β	113.73 ± 0.005°
γ	110.982 ± 0.006°
Cell volume	1720.6 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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