Crystallography Open Database

Information card for entry 7061678

Preview

Coordinates	7061678.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzylammonium p-carbamoylbenzoate
Formula	C15 H16 N2 O3
Calculated formula	C15 H16 N2 O3
SMILES	c1(ccccc1)C[NH3+].c1(ccc(cc1)C(=O)N)C(=O)[O-]
Title of publication	Ba3Zr2Cu4S9: the first quaternary phase of the Ba–Zr–Cu–S system
Authors of publication	Barman, Sayani; Jana, Subhendu; Panigrahi, Gopabandhu; Yadav, Sweta; Niranjan, Manish K.; Prakash, Jai
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	33
Pages of publication	15976 - 15986
a	6.2372 ± 0.0008 Å
b	10.2168 ± 0.0005 Å
c	10.4548 ± 0.0015 Å
α	89.654 ± 0.008°
β	86.046 ± 0.012°
γ	84.783 ± 0.008°
Cell volume	661.88 ± 0.13 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277674 (current)	2022-09-06	cif/ Updating files of 7061678 Original log message: Adding full bibliography for 7061678.cif.	7061678.cif
276990	2022-07-29	cif/ Adding structures of 7061678 via cif-deposit CGI script.	7061678.cif