Crystallography Open Database

Information card for entry 7250834

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Coordinates	7250834.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CC1
Formula	C32 H29 B4 I5 O8
Calculated formula	C32 H29 B4 I5 O8
Title of publication	Quantitative Insights into the Role of Halogen and Triel Bonds in the formation of Isostructural Co-crystals of 4-iodophenyl boronic acid
Authors of publication	Mandal, Koushik; Suresh, Ajay; Chopra, Deepak
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2025
a	26.8515 ± 0.0016 Å
b	9.8333 ± 0.0005 Å
c	15.7675 ± 0.0009 Å
α	90°
β	108.688 ± 0.002°
γ	90°
Cell volume	3943.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	1.331
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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