Crystallography Open Database

Information card for entry 1569697

Preview

Coordinates	1569697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Cd I4 N2
Calculated formula	C4 H12 Cd I4 N2
SMILES	I[Cd](I)([I-])[I-].[NH2+]1CC[NH2+]CC1
Title of publication	From H<sub>12</sub>C<sub>4</sub>N<sub>2</sub>CdI<sub>4</sub> to H<sub>11</sub>C<sub>4</sub>N<sub>2</sub>CdI<sub>3</sub>: a highly polarizable CdNI<sub>3</sub> tetrahedron induced a sharp enhancement of second harmonic generation response and birefringence.
Authors of publication	Wu, Huai-Yu; Hu, Chun-Li; Xu, Miao-Bin; Chen, Qian-Qian; Ma, Nan; Huang, Xiao-Ying; Du, Ke-Zhao; Chen, Jin
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	35
Pages of publication	9533 - 9542
a	9.0318 ± 0.0005 Å
b	12.2358 ± 0.0006 Å
c	13.0518 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1442.37 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
286721 (current)	2023-10-06	cif/ Updating files of 1569697, 1569698 Original log message: Adding full bibliography for 1569697--1569698.cif.	1569697.cif
285812	2023-08-19	cif/ Adding structures of 1569697, 1569698 via cif-deposit CGI script.	1569697.cif