Crystallography Open Database

Information card for entry 7229774

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Structure parameters

Formula	C18 H20 I2 N4 Ni O4
Calculated formula	C18 H20 I2 N4 Ni O4
SMILES	c1c(I)ncc[n]1[Ni]12([O]=C(C)C=C(C)O1)([n]1cc(I)ncc1)[O]=C(C)C=C(C)O2
Title of publication	Testing the limits of halogen bonding in coordination chemistry
Authors of publication	Borovina, Mladen; Kodrin, Ivan; Đaković, Marijana
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	5
Pages of publication	539
a	6.349 ± 0.0003 Å
b	9.2589 ± 0.0005 Å
c	10.2457 ± 0.0004 Å
α	102.659 ± 0.005°
β	100.162 ± 0.004°
γ	98.163 ± 0.004°
Cell volume	568.11 ± 0.05 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229774.cif
228954	2019-11-17	cif/ Updating files of 7229768, 7229769, 7229770, 7229771, 7229772, 7229773, 7229774, 7229775, 7229776, 7229777, 7229778, 7229779, 7229780 Original log message: Adding full bibliography for 7229768--7229780.cif.	7229774.cif
204503	2017-12-23	cif/ Adding structures of 7229768, 7229769, 7229770, 7229771, 7229772, 7229773, 7229774, 7229775, 7229776, 7229777, 7229778, 7229779, 7229780 via cif-deposit CGI script.	7229774.cif