Crystallography Open Database

Information card for entry 4349534

Preview

Coordinates	4349534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 I2 N24 Na2 O20
Calculated formula	C36 H36 I2 N24 Na2 O20
SMILES	C1(=O)N2CN3C4C5N(C3=O)CN3C6C7N(C3=O)CN3C8C9N%10C(=O)N8CN7C(=O)N6CN5C(=O)N4CN4C2C2N(CN5C6C7N(C(=O)N6CN12)CN1C2C(N(C%10)C(=O)N2CN7C5=O)N(C1=O)CN9C3=O)C4=O.O.O.O.[Na+].[I-].O.O.O.[Na+].O.O.[I-]
Title of publication	Iodine uptake and enhanced electrical conductivity in a porous coordination polymer based on cucurbit[6]uril
Authors of publication	Lin, Jing-Xiang; Liang, Jun; Feng, Ji-Fei; Karadeniz, Bahar; Lü, Jian; Cao, Rong
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	11
Pages of publication	1393
a	11.6184 ± 0.0007 Å
b	15.9574 ± 0.001 Å
c	15.0119 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2783.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.2055
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234861 (current)	2019-11-23	cif/ Adding structures of 4349534 via cif-deposit CGI script.	4349534.cif