Crystallography Open Database

Information card for entry 4135634

Preview

Coordinates	4135634.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Br-C2H6
Formula	C3 H1.5 Br0.5 Cu0.5 N2
Calculated formula	C3 H1.5 Br0.5 Cu0.5 N2
Title of publication	Scalable Room-Temperature Synthesis of Highly Robust Ethane-Selective Metal-Organic Frameworks for Efficient Ethylene Purification.
Authors of publication	Geng, Shubo; Lin, En; Li, Xia; Liu, Wansheng; Wang, Ting; Wang, Zhifang; Sensharma, Debobroto; Darwish, Shaza; Andaloussi, Yassin H.; Pham, Tony; Cheng, Peng; Zaworotko, Michael J.; Chen, Yao; Zhang, Zhenjie
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	23
Pages of publication	8654 - 8660
a	10.9745 ± 0.0013 Å
b	8.6056 ± 0.0011 Å
c	10.0876 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	952.7 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
266969 (current)	2021-07-04	cif/ Updating files of 4135632, 4135633, 4135634, 4135635 Original log message: Adding full bibliography for 4135632--4135635.cif.	4135634.cif
265740	2021-06-04	cif/ Adding structures of 4135634 via cif-deposit CGI script.	4135634.cif