Crystallography Open Database

Information card for entry 7218830

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Structure parameters

Chemical name	[2a]I2
Formula	C36 H36 I2 N8 O4
Calculated formula	C36 H36 I2 N8 O4
SMILES	c1c2c(cc3c1n(c[n+]3CC)CC)C(=O)N(C2=O)c1ccc(N2C(=O)c3cc4c(cc3C2=O)[n+](cn4CC)CC)cc1.[I-].N#CC.[I-].N#CC
Title of publication	Symmetrical non-chelating poly-N-heterocyclic carbenes
Authors of publication	Chen, Ying-Hsuan; Peng, Kai-En; Lee, Gene-Hsiang; Peng, Shie-Ming; Chiu, Ching-Wen
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	107
Pages of publication	62789
a	21.0444 ± 0.001 Å
b	12.4275 ± 0.0005 Å
c	15.2824 ± 0.0007 Å
α	90°
β	114.665 ± 0.002°
γ	90°
Cell volume	3632.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218830.cif
180519	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218830.cif
127562	2014-11-20	cif/ Adding structures of 7218830, 7218831, 7218832 via cif-deposit CGI script.	7218830.cif