Crystallography Open Database

Information card for entry 4134225

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Coordinates	4134225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H53 Cl2 N5 O7
Calculated formula	C58 H53 Cl2 N5 O7
Title of publication	Optical Supramolecular Sensing of Creatinine.
Authors of publication	Sierra, Andrés F; Hernández-Alonso, Daniel; Romero, Miguel Angel; Gonzalez Delgado, Jose Antonio; Pischel, Uwe; Ballester, Pablo
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	8.945 ± 0.0006 Å
b	16.8606 ± 0.0011 Å
c	17.7667 ± 0.0013 Å
α	74.859 ± 0.006°
β	82.66 ± 0.006°
γ	83.509 ± 0.006°
Cell volume	2556.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0828
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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