Crystallography Open Database

Information card for entry 7242315

Preview

Coordinates	7242315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 I2 N2
Calculated formula	C10 H20 I2 N2
SMILES	[I-].[I-].[NH+]12CC3(C[NH+](C1)CC(C3)(C2)C)C
Title of publication	Synthesis and supramolecular organization of the iodide and triiodides of a polycyclic adamantane-based diammonium cation: the effects of hydrogen bonds and weak I⋯I interactions
Authors of publication	Mezentsev-Cherkes, Ivan A.; Shestimerova, Tatiana A.; Medved'ko, Aleksei V.; Kalinin, Mikhail A.; Kuznetsov, Alexey N.; Wei, Zheng; Dikarev, Evgeny V.; Vatsadze, Sergey Z.; Shevelkov, Andrei V.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	12
Pages of publication	2384 - 2395
a	13.3082 ± 0.0008 Å
b	11.9672 ± 0.0008 Å
c	17.9425 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2857.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.0437
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
263737 (current)	2021-04-05	cif/ Updating files of 7242315, 7242316, 7242317, 7242318 Original log message: Adding full bibliography for 7242315--7242318.cif.	7242315.cif
262207	2021-02-25	cif/ Adding structures of 7242315, 7242316, 7242317, 7242318 via cif-deposit CGI script.	7242315.cif