Crystallography Open Database

Information card for entry 4025603

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Coordinates	4025603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.24 H62.48 Cl2.48 N12 O3
Calculated formula	C43.2367 H62.4734 Cl2.4734 N12 O3
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	10.96 ± 0.0004 Å
b	13.0521 ± 0.0005 Å
c	17.2061 ± 0.0006 Å
α	98.316 ± 0.001°
β	101.925 ± 0.001°
γ	90.848 ± 0.001°
Cell volume	2380.37 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0922
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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