Crystallography Open Database

Information card for entry 7044653

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Structure parameters

Formula	C7 H17 B5 N2 O10
Calculated formula	C7 H17 B5 N2 O10
SMILES	O1[B]2(OB(OB(O2)O)O)OB(OB1O)O.n1(cc[n+](C)c1C)CC
Title of publication	Temperature dependence of photoluminescence and hydrogen bonding revealed for the first time in templated borate family: synthesis, structure and properties of a pentborate [Emmim][B5O6(OH)4]
Authors of publication	Pan, Chun-Yang; Zhou, Kang; Li, Jun; Zhao, Feng-Hua; Liu, Zhi-Qiang; Chen, Zhuo-Qing
Journal of publication	Dalton Transactions
Year of publication	2017
a	11.366 ± 0.002 Å
b	11.65 ± 0.002 Å
c	11.659 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1543.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2322
Goodness-of-fit parameter for all reflections included in the refinement	1.41
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044653.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7044653.cif
202880	2017-11-07	cif/ Adding structures of 7044653 via cif-deposit CGI script.	7044653.cif