Crystallography Open Database

Information card for entry 7710172

Preview

Coordinates	7710172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 N4 O9.5 Re
Calculated formula	C13 H8 N4 O9.5 Re
SMILES	[Re]12(OC(=O)C(n3[n]1cc(c3)C(=O)O)n1[n]2cc(C(=O)O)c1)(C#[O])(C#[O])C#[O].O
Title of publication	Bis(4-carboxylpyrazol-1-yl)acetic acid: a scorpionate ligand for complexes with improved water solubility.
Authors of publication	Tzegai, Wintana; Reil, Michaela; Burzlaff, Nicolai
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	17
Pages of publication	6839 - 6845
a	14.3811 ± 0.0005 Å
b	15.101 ± 0.0005 Å
c	17.2257 ± 0.0006 Å
α	107.251 ± 0.003°
β	94.748 ± 0.003°
γ	110.515 ± 0.003°
Cell volume	3272.3 ± 0.2 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274857 (current)	2022-05-04	cif/ Adding structures of 7710170, 7710171, 7710172, 7710173, 7710174 via cif-deposit CGI script.	7710172.cif