Crystallography Open Database

Information card for entry 1545792

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Structure parameters

Formula	C16 H36 I3 N
Calculated formula	C16 H36 I3 N
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.I[I-]I
Title of publication	FDHALO17: Probing covalency in halogen bonds through Donor K-edge X-ray Absorption Spectroscopy: polyhalides as coordination complexes
Authors of publication	Mustoe, Chantal L.; Yu, Darren; Gunabalasingam, Mathusan; Patrick, Brian O.; Kennepohl, Pierre
Journal of publication	Faraday Discuss.
Year of publication	2017
a	9.463 ± 0.003 Å
b	15.553 ± 0.005 Å
c	15.805 ± 0.005 Å
α	83.658 ± 0.007°
β	74.285 ± 0.006°
γ	78.5 ± 0.006°
Cell volume	2190.3 ± 1.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545792.cif
195685	2017-04-22	cif/ Adding structures of 1545791, 1545792 via cif-deposit CGI script.	1545792.cif