Crystallography Open Database

Information card for entry 7713840

Preview

Coordinates	7713840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl2 N7 Ni O3
Calculated formula	C21 H21 Cl2 N7 Ni O3
SMILES	[Ni]12345[O]=C(N)c6[n]3c(CN(Cc3[n]4c(ccc3)C(=[O]1)N)Cc1[n]5c(ccc1)C(=[O]2)N)ccc6.[Cl-].[Cl-]
Title of publication	Comparative ParaCEST effect of amide and hydroxy group in divalent Cobalt and Nickel complexes of tripyridine-based ligands
Authors of publication	Panda, Suvam Kumar; Torres, Julia; Kremer, Carlos; Singh, Akhilesh Kumar
Journal of publication	Dalton Transactions
Year of publication	2023
a	7.6273 ± 0.0016 Å
b	11.28 ± 0.003 Å
c	15.336 ± 0.003 Å
α	93.38 ± 0.007°
β	90.025 ± 0.007°
γ	91.548 ± 0.007°
Cell volume	1316.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.057
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
285918 (current)	2023-08-31	cif/ Adding structures of 7713837, 7713838, 7713839, 7713840 via cif-deposit CGI script.	7713840.cif