Crystallography Open Database

Information card for entry 1564702

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Coordinates	1564702.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	InOC-1
Formula	C36 H84 Cl6 In12 N8 O26
Calculated formula	C36 H84 Cl6 In12 N8 O26
SMILES	C1[NH]2CC[O]34[In]567([O]8CC[NH]9CC[O]%10%11[In]%12%13%14([O]5C)[O]56[In]6%1589%11[NH]8CC[O]%15[In]9%1135[O][In]35%15%16[O](C)[In]%17%10([O]%10CC[NH]%18[In]%19%20%21%10([NH](CC[O]%13%19)CC[O]%20[In]%10%13([O]%15%21CC%18)([O]%15CC[NH]%18CC[O]%19%20[In]%21%22(O%12)([O]%10C)[O]%16%13[In]%10%12%15%18%20[O]5CC[NH]%10CC[O]%12[In]5%19([O](C1)[In]1%1024([NH](CC[O]%211)CC[O]7%10)[O]%11%225)([O]9C)Cl)Cl)[O]%143%17)(Cl)[O]6CC8)Cl.[Cl-].[Cl-]
Title of publication	Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization Sites for Lithography Patterning Applications
Authors of publication	Yi, Xiaofeng; Wang, Di; Li, Fan; Zhang, Jian; Zhang, Lei
Journal of publication	Chemical Science
Year of publication	2021
a	16.0512 ± 0.0001 Å
b	11.4206 ± 0.0001 Å
c	20.2117 ± 0.0001 Å
α	90°
β	90.194 ± 0.001°
γ	90°
Cell volume	3705.07 ± 0.04 Å³
Cell temperature	297.99 ± 0.16 K
Ambient diffraction temperature	297.99 ± 0.16 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269243 (current)	2021-09-23	cif/ Adding structures of 1564702, 1564703, 1564704, 1564705, 1564706 via cif-deposit CGI script.	1564702.cif