Crystallography Open Database

Information card for entry 4513662

Preview

Coordinates	4513662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl I N2 O4
Calculated formula	C10 H10 Cl I N2 O4
Title of publication	Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.
Authors of publication	Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6294 - 6301
a	12.4327 ± 0.0008 Å
b	8.0829 ± 0.0005 Å
c	14.8445 ± 0.0012 Å
α	90 ± 0.006°
β	113.272 ± 0.007°
γ	90 ± 0.005°
Cell volume	1370.39 ± 0.18 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	6
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	0.1039
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for significantly intense reflections	4.19
Goodness-of-fit parameter for all reflections included in the refinement	3.41
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	X-ray
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210387 (current)	2018-09-04	cif/4/51/ Updating bibliography in entries 4512310-4512328, 4513661-4513662.	4513662.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4513662.cif
160945	2015-10-07	cif/ Adding structures of 4513661, 4513662 via cif-deposit CGI script.	4513662.cif