Crystallography Open Database

Information card for entry 4025605

Preview

Coordinates	4025605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H210 Cl6 N32 Na6 O52
Calculated formula	C117 H204 Cl6 N32 Na6 O52
Title of publication	Alkali Metal Ions As Probes of Structure and Recognition Properties of Macrocyclic Pyridyl Urea Hosts
Authors of publication	Kinkini Roy; Chun Wang; Mark D. Smith; Perry J. Pellechia; Linda S. Shimizu
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5453 - 5460
a	14.4465 ± 0.0006 Å
b	15.4789 ± 0.0006 Å
c	19.1776 ± 0.0007 Å
α	78.228 ± 0.001°
β	69.194 ± 0.001°
γ	84.717 ± 0.001°
Cell volume	3923.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0613
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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