Crystallography Open Database

Information card for entry 4349084

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Structure parameters

Formula	C34 H49 Br2 Cl N4 Ni2 O11
Calculated formula	C34 H49 Br2 Cl N4 Ni2 O11
SMILES	[Ni]1234([OH]c5c(cc(Br)cc5)C[N]4(Cc4cc(cc5c4[O]1[Ni]14(Oc6ccc(Br)cc6C[N]1(C5)CC[N]4(C)C)([OH2])[O]=C(O2)CC)C)CC[N]3(C)C)[OH2].Cl(=O)(=O)(=O)[O-]
Title of publication	A Bioinspired Dinickel(II) Hydrolase: Solvent Vapor-Induced Hydrolysis of Carboxyesters under Ambient Conditions.
Authors of publication	Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	24
Pages of publication	12696 - 12706
a	11.691 ± 0.005 Å
b	16.065 ± 0.005 Å
c	21.41 ± 0.005 Å
α	90 ± 0.005°
β	90.752 ± 0.005°
γ	90 ± 0.005°
Cell volume	4021 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1602
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349084.cif
233571	2019-11-23	cif/ Adding structures of 4349080, 4349081, 4349082, 4349083, 4349084 via cif-deposit CGI script.	4349084.cif