Crystallography Open Database

Information card for entry 7130651

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Coordinates	7130651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H89 N3 O10
Calculated formula	C63 H89 N3 O10
Title of publication	Enantiopure chiroptical probes for circular dichroism and absorbance based detection of nerve gas simulants.
Authors of publication	Debnath, Snehasish; Chatterjee, Pabitra B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	64
Pages of publication	9006 - 9009
a	10.8179 ± 0.0002 Å
b	20.9974 ± 0.0005 Å
c	13.8796 ± 0.0002 Å
α	90°
β	112.673 ± 0.001°
γ	90°
Cell volume	2909.08 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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