Crystallography Open Database

Information card for entry 1558869

Preview

Coordinates	1558869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Ca N2 O10
Calculated formula	C12 H12 Ca N2 O10
SMILES	[Ca]([OH2])([OH2])([O]1c2ccc(N(=O)=O)cc2)[O](c2ccc(N(=O)=O)cc2)[Ca]1([OH2])([OH2])(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1.O.O.O.O
Title of publication	Accelerated Reduction of 4-Nitrophenol: Bridging Interaction Outplays Reducing Power in the Model Nanoparticle-Catalyzed Reaction
Authors of publication	Shirin, Shana; Roy, Soumendu; Rao, Anish; Pillai, Pramod P.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
Journal volume	124
Journal issue	35
Pages of publication	19157 - 19165
a	13.1605 ± 0.0012 Å
b	3.6268 ± 0.0003 Å
c	16.9855 ± 0.0015 Å
α	90°
β	93.414 ± 0.005°
γ	90°
Cell volume	809.29 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0408
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257158 (current)	2020-10-04	cif/ Updating files of 1558868, 1558869 Original log message: Adding full bibliography for 1558868--1558869.cif.	1558869.cif
255877	2020-09-04	cif/ Updating files of 1558868, 1558869 Original log message: Adding full bibliography for 1558868--1558869.cif.	1558869.cif
255455	2020-08-20	cif/ Adding structures of 1558869 via cif-deposit CGI script.	1558869.cif