Crystallography Open Database

Information card for entry 4134303

Preview

Coordinates	4134303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122.73 H157.5 Cl1.23 D103.13 N50.47 O88.88 Pd6
Calculated formula	C122.736 H157.508 Cl1.228 N50.4704 O88.8324 Pd6
Title of publication	Confinement-Driven Photophysics in Cages, Covalent-Organic Frameworks, Metal-Organic Frameworks, and DNA.
Authors of publication	Dolgopolova, Ekaterina A.; Berseneva, Anna A.; Faillace, Martín S; Ejegbavwo, Otega A.; Leith, Gabrielle A.; Choi, Seok W.; Gregory, Haley N.; Rice, Allison M.; Smith, Mark D.; Chruszcz, Maksymilian; Garashchuk, Sophya; Mythreye, Karthikeyan; Shustova, Natalia B.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	26.1739 ± 0.0014 Å
b	26.1739 ± 0.0014 Å
c	31.8805 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	21840 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
248652 (current)	2020-03-04	cif/ Adding structures of 4134303 via cif-deposit CGI script.	4134303.cif