Crystallography Open Database

Information card for entry 7061919

7061918 << 7061919 >> 7061920

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Coordinates	7061919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 I N2 O4
Calculated formula	C19 H19 I N2 O4
Title of publication	Deciphering C–H⋯O/X weak hydrogen bonding and halogen bonding interactions in aromatic peptoids
Authors of publication	Purushotham, Manasa; Paul, Bishwajit; Gajula, Siva Nageswara Rao; Sahariah, Biswajit; Sonti, Rajesh
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	41
Pages of publication	19648 - 19657
a	8.7203 ± 0.0005 Å
b	9.1769 ± 0.0007 Å
c	13.4991 ± 0.0009 Å
α	74.064 ± 0.003°
β	88.893 ± 0.003°
γ	71.669 ± 0.003°
Cell volume	983.38 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0376
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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