Crystallography Open Database

Information card for entry 7209994

7209993 << 7209994 >> 7209995

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Structure parameters

Formula	C8 H10 Ba N2 O7
Calculated formula	C8 H10 Ba N2 O7
SMILES	C(=O)(CN1CC(=O)N(CC(=O)[O-])CC1=O)[O-].[Ba+2].O
Title of publication	The effect of earth metal ion on the property of peptide-based metal–organic frameworks
Authors of publication	Chen, Wu-lin; Chen, Wen-Xian; Zhuang, Gui-lin; Zheng, Jun; Tan, Li; Zhong, Xing; Wang, Jian-guo
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	27
Pages of publication	5545
a	4.6423 ± 0.0002 Å
b	13.5308 ± 0.0006 Å
c	17.7254 ± 0.0009 Å
α	90°
β	93.474 ± 0.004°
γ	90°
Cell volume	1111.36 ± 0.09 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0151
Residual factor for significantly intense reflections	0.015
Weighted residual factors for significantly intense reflections	0.0352
Weighted residual factors for all reflections included in the refinement	0.0353
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7209994.cif
180430	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209994.cif
86894	2013-07-12	cif/ Adding structures of 7209991, 7209992, 7209993, 7209994 via cif-deposit CGI script.	7209994.cif