Crystallography Open Database

Information card for entry 4106525

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Structure parameters

Formula	C60 H56 Cl6 N6 O6 P2
Calculated formula	C60 H56 Cl6 N6 O6 P2
SMILES	C1NC(=O)c2cc(ccc2)C(=O)NCc2ccc(CNC(=O)c3cc(ccc3)C(=O)NCc3ccc1cc3)cc2.c1cc(P(=O)(c2ccccc2)NCCNP(=O)(c2ccccc2)c2ccccc2)ccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Phosphorus-Based Functional Groups as Hydrogen Bonding Templates for Rotaxane Formation
Authors of publication	Rehan Ahmed; Andrea Altieri; Daniel M. D'Souza; David A. Leigh; Kathleen M. Mullen; Marcus Papmeyer; Alexandra M. Z. Slawin; Jenny K. Y. Wong; J. Derek Woollins
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12304 - 12310
a	10.159 ± 0.002 Å
b	12.609 ± 0.005 Å
c	13.2847 ± 0.0017 Å
α	75.17 ± 0.04°
β	65.18 ± 0.05°
γ	79.37 ± 0.05°
Cell volume	1487.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2632
Residual factor for significantly intense reflections	0.2367
Weighted residual factors for significantly intense reflections	0.5928
Weighted residual factors for all reflections included in the refinement	0.6115
Goodness-of-fit parameter for all reflections included in the refinement	2.464
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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