Crystallography Open Database

Information card for entry 4026655

Preview

Coordinates	4026655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64.9 H44.4 Cl1.4 O5.3
Calculated formula	C64.9 H44.4 Cl1.4 O5.3
Title of publication	Synthesis of Bridged Molecular Gyroscopes with Closed Topologies: Triple One-Pot Macrocyclization
Authors of publication	Patrick Commins; Jose E. Nuñez; Miguel A. Garcia-Garibay
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8355 - 8363
a	12.2535 ± 0.0015 Å
b	12.9462 ± 0.0016 Å
c	17.695 ± 0.002 Å
α	107.875 ± 0.001°
β	102.618 ± 0.001°
γ	104.479 ± 0.001°
Cell volume	2450.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0709
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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